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ChEMBL
C
ChEMBL
Main Web Interface
Elasticsearch Proxy API
Commits
9165e966
Commit
9165e966
authored
May 19, 2020
by
David Mendez
Browse files
Start to add configuration manager
parent
31f391f0
Changes
11
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11 changed files
with
993 additions
and
0 deletions
+993
-0
app/properties_configuration/__init__.py
app/properties_configuration/__init__.py
+0
-0
app/properties_configuration/config/default_sorting.yml
app/properties_configuration/config/default_sorting.yml
+0
-0
app/properties_configuration/config/groups.yml
app/properties_configuration/config/groups.yml
+217
-0
app/properties_configuration/config/override.yml
app/properties_configuration/config/override.yml
+350
-0
app/properties_configuration/configuration_manager.py
app/properties_configuration/configuration_manager.py
+301
-0
app/properties_configuration/docs/README.md
app/properties_configuration/docs/README.md
+20
-0
app/properties_configuration/tests/__init__.py
app/properties_configuration/tests/__init__.py
+0
-0
app/properties_configuration/tests/data/test_default_sorting.yml
...perties_configuration/tests/data/test_default_sorting.yml
+14
-0
app/properties_configuration/tests/data/test_groups.yml
app/properties_configuration/tests/data/test_groups.yml
+15
-0
app/properties_configuration/tests/data/test_override.yml
app/properties_configuration/tests/data/test_override.yml
+30
-0
app/properties_configuration/tests/test_configuration_manager.py
...perties_configuration/tests/test_configuration_manager.py
+46
-0
No files found.
app/properties_configuration/__init__.py
0 → 100644
View file @
9165e966
app/properties_configuration/config/default_sorting.yml
0 → 100644
View file @
9165e966
app/properties_configuration/config/groups.yml
0 → 100644
View file @
9165e966
chembl_26_molecule
:
download
:
default
:
[
'
molecule_chembl_id'
,
'
pref_name'
,
'
molecule_synonyms'
,
'
molecule_type'
,
'
max_phase'
,
'
molecule_properties.full_mwt'
,
'
_metadata.related_targets.count'
,
'
_metadata.related_activities.count'
,
'
molecule_properties.alogp'
,
'
molecule_properties.psa'
,
'
molecule_properties.hba'
,
'
molecule_properties.hbd'
,
'
molecule_properties.num_ro5_violations'
,
'
molecule_properties.rtb'
,
'
molecule_properties.ro3_pass'
,
'
molecule_properties.qed_weighted'
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'
molecule_properties.cx_most_apka'
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'
molecule_properties.cx_most_bpka'
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'
molecule_properties.cx_logp'
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'
molecule_properties.cx_logd'
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'
molecule_properties.aromatic_rings'
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'
structure_type'
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'
inorganic_flag'
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'
molecule_properties.heavy_atoms'
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'
molecule_properties.hba_lipinski'
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'
molecule_properties.hbd_lipinski'
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'
molecule_properties.num_lipinski_ro5_violations'
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'
molecule_properties.mw_monoisotopic'
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'
molecule_properties.molecular_species'
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'
molecule_properties.full_molformula'
,
'
molecule_structures.canonical_smiles'
]
browser_table
:
default
:
[
'
molecule_chembl_id'
,
'
pref_name'
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'
molecule_synonyms'
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'
molecule_type'
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'
max_phase'
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'
molecule_properties.full_mwt'
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'
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,
'
_metadata.related_activities.count'
,
'
molecule_properties.alogp'
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'
molecule_properties.psa'
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'
molecule_properties.hba'
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'
molecule_properties.hbd'
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'
molecule_properties.num_ro5_violations'
,
'
molecule_properties.rtb'
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'
molecule_properties.ro3_pass'
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'
molecule_properties.qed_weighted'
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optional
:
[
'
molecule_properties.cx_most_apka'
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'
molecule_properties.cx_most_bpka'
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'
molecule_properties.cx_logp'
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molecule_properties.cx_logd'
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'
molecule_properties.aromatic_rings'
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'
structure_type'
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'
inorganic_flag'
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'
molecule_properties.heavy_atoms'
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'
molecule_properties.hba_lipinski'
,
'
molecule_properties.hbd_lipinski'
,
'
molecule_properties.num_lipinski_ro5_violations'
,
'
molecule_properties.mw_monoisotopic'
,
'
molecule_properties.molecular_species'
,
'
molecule_properties.full_molformula'
,
'
molecule_structures.canonical_smiles'
]
browser_cards
:
default
:
[
'
molecule_chembl_id'
,
'
pref_name'
]
alternate_forms_carousel
:
default
:
[
'
molecule_chembl_id'
]
download_drugs
:
default
:
[
'
drug_parent_molecule_chembl_id'
,
'
molecule_synonyms'
,
'
research_codes'
,
'
drug_phase'
,
'
_metadata.drug.drug_data.applicants'
,
'
usan_stem'
,
'
usan_year'
,
'
usan_stem_definition'
,
'
_metadata.drug.drug_data.usan_stem_substem'
,
'
first_approval'
,
'
drug_atc_codes'
,
'
drug_atc_codes_level_4'
,
'
drug_atc_codes_level_3'
,
'
drug_atc_codes_level_2'
,
'
drug_atc_codes_level_1'
,
'
indication_class'
,
'
_metadata.drug.drug_data.sc_patent'
,
'
_metadata.drug.drug_data.drug_type'
,
'
_metadata.drug.drug_data.rule_of_five'
,
'
_metadata.drug.drug_data.first_in_class'
,
'
_metadata.compound_generated.chirality_label'
,
'
_metadata.drug.drug_data.prodrug'
,
'
_metadata.drug.drug_data.oral'
,
'
_metadata.drug.drug_data.parenteral'
,
'
_metadata.drug.drug_data.topical'
,
'
_metadata.drug.drug_data.black_box'
,
'
_metadata.compound_generated.availability_type_label'
,
'
_metadata.drug.drug_data.withdrawn_year'
,
'
_metadata.drug.drug_data.withdrawn_reason'
,
'
_metadata.drug.drug_data.withdrawn_country'
,
'
_metadata.drug.drug_data.withdrawn_class'
,
'
molecule_structures.canonical_smiles'
]
browser_cards_drugs
:
default
:
[
'
drug_parent_molecule_chembl_id'
,
'
molecule_synonyms'
,
'
research_codes'
,
'
drug_phase'
]
browser_table_drugs
:
default
:
[
'
drug_parent_molecule_chembl_id'
,
'
molecule_synonyms'
,
'
research_codes'
,
'
drug_phase'
,
'
_metadata.drug.drug_data.applicants'
,
'
usan_stem'
,
'
usan_year'
,
'
first_approval'
,
'
drug_atc_codes'
,
'
drug_icon'
]
optional
:
[
'
usan_stem_definition'
,
'
_metadata.drug.drug_data.usan_stem_substem'
,
'
drug_atc_codes_level_4'
,
'
drug_atc_codes_level_3'
,
'
drug_atc_codes_level_2'
,
'
drug_atc_codes_level_1'
,
'
indication_class'
,
'
_metadata.drug.drug_data.sc_patent'
,
'
withdrawn_year'
,
'
withdrawn_reason'
,
'
withdrawn_country'
,
'
withdrawn_class'
,
'
molecule_structures.canonical_smiles'
]
download_similarity
:
default
:
[
'
similarity'
,
'
molecule_chembl_id'
,
'
pref_name'
,
'
molecule_synonyms'
,
'
molecule_type'
,
'
max_phase'
,
'
molecule_properties.full_mwt'
,
'
_metadata.related_targets.count'
,
'
_metadata.related_activities.count'
,
'
molecule_properties.alogp'
,
'
molecule_properties.psa'
,
'
molecule_properties.hba'
,
'
molecule_properties.hbd'
,
'
molecule_properties.num_ro5_violations'
,
'
molecule_properties.rtb'
,
'
molecule_properties.ro3_pass'
,
'
molecule_properties.qed_weighted'
,
'
molecule_properties.cx_most_apka'
,
'
molecule_properties.cx_most_bpka'
,
'
molecule_properties.cx_logp'
,
'
molecule_properties.cx_logd'
,
'
molecule_properties.aromatic_rings'
,
'
structure_type'
,
'
inorganic_flag'
,
'
molecule_properties.heavy_atoms'
,
'
molecule_properties.hba_lipinski'
,
'
molecule_properties.hbd_lipinski'
,
'
molecule_properties.num_lipinski_ro5_violations'
,
'
molecule_properties.mw_monoisotopic'
,
'
molecule_properties.molecular_species'
,
'
molecule_properties.full_molformula'
,
'
molecule_structures.canonical_smiles'
]
browser_cards_similarity
:
default
:
[
'
molecule_chembl_id'
,
'
pref_name'
,
'
similarity'
]
browser_table_similarity
:
default
:
[
'
similarity'
,
'
molecule_chembl_id'
,
'
pref_name'
,
'
molecule_synonyms'
,
'
molecule_type'
,
'
max_phase'
,
'
molecule_properties.full_mwt'
,
'
_metadata.related_targets.count'
,
'
_metadata.related_activities.count'
,
'
molecule_properties.alogp'
,
'
molecule_properties.psa'
,
'
molecule_properties.hba'
,
'
molecule_properties.hbd'
,
'
molecule_properties.num_ro5_violations'
,
'
molecule_properties.rtb'
,
'
molecule_properties.ro3_pass'
,
'
molecule_properties.qed_weighted'
]
optional
:
[
'
molecule_properties.cx_most_apka'
,
'
molecule_properties.cx_most_bpka'
,
'
molecule_properties.cx_logp'
,
'
molecule_properties.cx_logd'
,
'
molecule_properties.aromatic_rings'
,
'
structure_type'
,
'
inorganic_flag'
,
'
molecule_properties.heavy_atoms'
,
'
molecule_properties.hba_lipinski'
,
'
molecule_properties.hbd_lipinski'
,
'
molecule_properties.num_lipinski_ro5_violations'
,
'
molecule_properties.mw_monoisotopic'
,
'
molecule_properties.molecular_species'
,
'
molecule_properties.full_molformula'
,
'
molecule_structures.canonical_smiles'
]
compound_sources
:
default
:
[
'
sources_list'
,
'
additional_sources_list'
]
withdrawal_info
:
default
:
[
'
withdrawn_year'
,
'
withdrawn_reason'
,
'
withdrawn_country'
,
'
withdrawn_class'
]
clinical_data
:
default
:
[
'
clinical_trials_terms'
,
'
chochrane_terms'
]
helm_notation
:
default
:
[
'
helm_notation'
]
biocomponents
:
default
:
[
'
molecule_chembl_id'
,
'
biotherapeutic.biocomponents'
]
chembl_26_assay
:
download
:
default
:
[
'
assay_chembl_id'
,
'
assay_type'
,
'
description'
,
'
assay_organism'
,
'
_metadata.related_compounds.count'
,
'
_metadata.related_activities.count'
,
'
bao_format'
,
'
bao_label'
,
'
confidence_score'
,
'
_metadata.assay_generated.confidence_label'
,
'
assay_strain'
,
'
_metadata.source.src_description'
,
'
assay_tax_id'
,
'
assay_type'
,
'
tissue_chembl_id'
,
'
assay_tissue'
,
'
assay_cell_type'
,
'
assay_subcellular_fraction'
,
'
document_chembl_id'
,
'
_metadata.document_data.pubmed_id'
,
'
_metadata.document_data.doi'
,
'
_metadata.document_data.year'
,
'
_metadata.document_data.journal'
,
'
_metadata.document_data.volume'
,
'
_metadata.document_data.first_page'
,
'
_metadata.document_data.last_page'
,
'
assay_parameters'
,
'
assay_classifications_level1'
,
'
assay_classifications_level2'
,
'
assay_classifications_level3'
]
browser_table
:
default
:
[
'
assay_chembl_id'
,
'
assay_type'
,
'
description'
,
'
assay_organism'
,
'
_metadata.related_compounds.count'
,
'
document_chembl_id'
,
'
bao_label'
,
'
_metadata.source.src_description'
]
optional
:
[
'
_metadata.related_activities.count'
,
'
bao_format'
,
'
confidence_score'
,
'
_metadata.assay_generated.confidence_label'
,
'
assay_strain'
,
'
assay_tax_id'
,
'
assay_type'
,
'
tissue_chembl_id'
,
'
assay_tissue'
,
'
assay_cell_type'
,
'
assay_subcellular_fraction'
,
'
_metadata.document_data.pubmed_id'
,
'
_metadata.document_data.doi'
,
'
_metadata.document_data.year'
,
'
_metadata.document_data.journal'
,
'
_metadata.document_data.volume'
,
'
_metadata.document_data.first_page'
,
'
_metadata.document_data.last_page'
,
'
assay_parameters'
,
'
assay_classifications_level1'
,
'
assay_classifications_level2'
,
'
assay_classifications_level3'
]
assay_parameters
:
default
:
[
'
assay_parameters_report_card_rows'
]
chembl_26_target
:
download
:
default
:
[
'
target_chembl_id'
,
'
pref_name'
,
'
uniprot_accessions'
,
'
target_type'
,
'
organism'
,
'
_metadata.related_compounds.count'
,
'
_metadata.related_activities.count'
,
'
tax_id'
,
'
species_group_flag'
]
download_blast
:
default
:
[
'
best_expectation'
,
'
best_positives'
,
'
best_identities'
,
'
best_score_bits'
,
'
best_score'
,
'
length'
,
'
target_chembl_id'
,
'
pref_name'
,
'
uniprot_accessions'
,
'
target_type'
,
'
organism'
,
'
_metadata.related_compounds.count'
,
'
_metadata.related_activities.count'
,
'
tax_id'
,
'
species_group_flag'
]
browser_table
:
default
:
[
'
target_chembl_id'
,
'
pref_name'
,
'
uniprot_accessions'
,
'
target_type'
,
'
organism'
,
'
_metadata.related_compounds.count'
,
'
_metadata.related_activities.count'
]
optional
:
[
'
tax_id'
,
'
species_group_flag'
]
browser_table_blast
:
default
:
[
'
best_expectation'
,
'
best_positives'
,
'
best_identities'
,
'
best_score_bits'
,
'
best_score'
,
'
length'
,
'
target_chembl_id'
,
'
pref_name'
,
'
uniprot_accessions'
,
'
target_type'
,
'
organism'
,
'
_metadata.related_compounds.count'
,
'
_metadata.related_activities.count'
]
optional
:
[
'
tax_id'
,
'
species_group_flag'
]
chembl_26_document
:
download
:
default
:
[
'
document_chembl_id'
,
'
journal_full_title'
,
'
src_id'
,
'
_metadata.source'
,
'
title'
,
'
pubmed_id'
,
'
doi'
,
'
patent_id'
,
'
authors'
,
'
year'
,
'
volume'
,
'
issue'
,
'
first_page'
,
'
last_page'
,
'
doc_type'
,
'
abstract'
,
'
_metadata.related_compounds.count'
,
'
_metadata.related_targets.count'
,
'
_metadata.related_activities.count'
]
browser_table
:
default
:
[
'
document_chembl_id'
,
'
journal_full_title'
,
'
_metadata.source'
,
'
title'
,
'
pubmed_id'
,
'
doi'
,
'
patent_id'
,
'
authors'
,
'
year'
,
'
volume'
,
'
issue'
,
'
first_page'
,
'
last_page'
,
'
_metadata.related_activities.count'
]
optional
:
[
'
src_id'
,
'
abstract'
,
'
_metadata.related_compounds.count'
,
'
_metadata.related_targets.count'
]
chembl_26_cell_line
:
download
:
default
:
[
'
cell_chembl_id'
,
'
cell_name'
,
'
cell_description'
,
'
cell_source_organism'
,
'
cell_source_tissue'
,
'
cell_source_tax_id'
,
'
clo_id'
,
'
efo_id'
,
'
cellosaurus_id'
,
'
cl_lincs_id'
,
'
_metadata.related_compounds.count'
,
'
_metadata.related_activities.count'
]
browser_table
:
default
:
[
'
cell_chembl_id'
,
'
cell_name'
,
'
cell_description'
,
'
cell_source_organism'
,
'
cell_source_tissue'
,
'
_metadata.related_activities.count'
]
optional
:
[
'
cell_source_tax_id'
,
'
clo_id'
,
'
efo_id'
,
'
cellosaurus_id'
,
'
cl_lincs_id'
,
'
_metadata.related_compounds.count'
]
chembl_26_tissue
:
download
:
default
:
[
'
tissue_chembl_id'
,
'
pref_name'
,
'
uberon_id'
,
'
efo_id'
,
'
bto_id'
,
'
caloha_id'
,
'
_metadata.related_compounds.count'
,
'
_metadata.related_activities.count'
]
browser_table
:
default
:
[
'
tissue_chembl_id'
,
'
pref_name'
,
'
uberon_id'
,
'
efo_id'
,
'
_metadata.related_activities.count'
]
optional
:
[
'
bto_id'
,
'
caloha_id'
,
'
_metadata.related_compounds.count'
]
chembl_26_drug_indication_by_parent
:
download
:
default
:
[
'
parent_molecule.molecule_chembl_id'
,
'
parent_molecule.pref_name'
,
'
parent_molecule.molecule_type'
,
'
drug_indication.max_phase_for_ind'
,
'
parent_molecule.first_approval'
,
'
drug_indication.mesh_id'
,
'
drug_indication.mesh_heading'
,
'
efo_ids'
,
'
efo_terms'
,
'
drug_indication.indication_refs'
,
'
parent_molecule._metadata.drug.drug_data.synonyms'
,
'
parent_molecule._metadata.drug.drug_data.usan_stem'
,
'
parent_molecule._metadata.drug.drug_data.usan_year'
]
browser_table
:
default
:
[
'
parent_molecule.molecule_chembl_id'
,
'
parent_molecule.pref_name'
,
'
parent_molecule.molecule_type'
,
'
drug_indication.max_phase_for_ind'
,
'
parent_molecule.first_approval'
,
'
drug_indication.mesh_id'
,
'
drug_indication.mesh_heading'
,
'
efo_ids'
,
'
efo_terms'
,
'
drug_indication.indication_refs'
]
optional
:
[
'
parent_molecule._metadata.drug.drug_data.synonyms'
,
'
parent_molecule._metadata.drug.drug_data.usan_stem'
,
'
parent_molecule._metadata.drug.drug_data.usan_year'
]
report_card_table
:
default
:
[
'
drug_indication.mesh_id'
,
'
drug_indication.mesh_heading'
,
'
efo_ids'
,
'
efo_terms'
,
'
drug_indication.max_phase_for_ind'
,
'
parent_molecule.first_approval'
,
'
drug_indication.indication_refs'
]
chembl_26_mechanism_by_parent_target
:
download
:
default
:
[
'
parent_molecule.molecule_chembl_id'
,
'
parent_molecule.pref_name'
,
'
parent_molecule.molecule_type'
,
'
mechanism_of_action.max_phase'
,
'
parent_molecule.first_approval'
,
'
parent_molecule.usan_stem'
,
'
parent_molecule.molecule_structures.canonical_smiles'
,
'
mechanism_of_action.mechanism_of_action'
,
'
mechanism_of_action.mechanism_comment'
,
'
mechanism_of_action.selectivity_comment'
,
'
target.target_chembl_id'
,
'
target.pref_name'
,
'
mechanism_of_action.action_type'
,
'
target.target_type'
,
'
target.organism'
,
'
binding_site.site_name'
,
'
mechanism_of_action.binding_site_comment'
,
'
mechanism_of_action.mechanism_refs'
,
'
parent_molecule._metadata.drug.drug_data.synonyms'
,
'
drug_atc_codes'
,
'
drug_atc_codes_level_4'
,
'
drug_atc_codes_level_3'
,
'
drug_atc_codes_level_2'
,
'
drug_atc_codes_level_1'
,
'
parent_molecule.molecule_chembl_id'
]
browser_table
:
default
:
[
'
parent_molecule.molecule_chembl_id'
,
'
parent_molecule.pref_name'
,
'
parent_molecule.molecule_type'
,
'
mechanism_of_action.max_phase'
,
'
parent_molecule.first_approval'
,
'
parent_molecule.usan_stem'
,
'
target.target_chembl_id'
,
'
target.pref_name'
,
'
mechanism_of_action.action_type'
,
'
target.target_type'
,
'
target.organism'
,
'
binding_site.site_name'
,
'
mechanism_of_action.mechanism_refs'
]
optional
:
[
'
mechanism_of_action.mechanism_comment'
,
'
mechanism_of_action.selectivity_comment'
,
'
mechanism_of_action.binding_site_comment'
,
'
parent_molecule._metadata.drug.drug_data.synonyms'
,
'
drug_atc_codes'
,
'
drug_atc_codes_level_4'
,
'
drug_atc_codes_level_3'
,
'
drug_atc_codes_level_2'
,
'
drug_atc_codes_level_1'
]
report_card_table
:
default
:
[
'
mechanism_of_action.action_type'
,
'
target.target_chembl_id'
,
'
target.pref_name'
,
'
target.target_type'
,
'
target.organism'
,
'
binding_site.site_name'
,
'
mechanism_of_action.mechanism_refs'
]
target_report_card_table
:
default
:
[
'
parent_molecule.molecule_chembl_id'
,
'
parent_molecule.pref_name'
,
'
parent_molecule.molecule_type'
,
'
mechanism_of_action.max_phase'
,
'
parent_molecule.first_approval'
,
'
parent_molecule.usan_stem'
,
'
mechanism_of_action.mechanism_refs'
]
chembl_26_activity
:
download
:
default
:
[
'
molecule_chembl_id'
,
'
molecule_pref_name'
,
'
_metadata.parent_molecule_data.max_phase'
,
'
_metadata.parent_molecule_data.full_mwt'
,
'
_metadata.parent_molecule_data.num_ro5_violations'
,
'
_metadata.parent_molecule_data.alogp'
,
'
_metadata.parent_molecule_data.compound_key'
,
'
canonical_smiles'
,
'
standard_type'
,
'
standard_relation'
,
'
standard_value'
,
'
standard_units'
,
'
pchembl_value'
,
'
data_validity_comment'
,
'
activity_comment'
,
'
uo_units'
,
'
ligand_efficiency.bei'
,
'
ligand_efficiency.le'
,
'
ligand_efficiency.lle'
,
'
ligand_efficiency.sei'
,
'
potential_duplicate'
,
'
assay_chembl_id'
,
'
assay_description'
,
'
assay_type'
,
'
bao_format'
,
'
bao_label'
,
'
_metadata.assay_data.assay_organism'
,
'
_metadata.assay_data.tissue_chembl_id'
,
'
_metadata.assay_data.assay_tissue'
,
'
_metadata.assay_data.assay_cell_type'
,
'
_metadata.assay_data.assay_subcellular_fraction'
,
'
target_chembl_id'
,
'
target_pref_name'
,
'
target_organism'
,
'
_metadata.target_data.target_type'
,
'
document_chembl_id'
,
'
src_id'
,
'
_metadata.source.src_description'
,
'
document_journal'
,
'
document_year'
,
'
_metadata.assay_data.cell_chembl_id'
]
browser_table
:
default
:
[
'
molecule_chembl_id'
,
'
_metadata.parent_molecule_data.compound_key'
,
'
standard_type'
,
'
standard_relation'
,
'
standard_value'
,
'
standard_units'
,
'
pchembl_value'
,
'
activity_comment'
,
'
assay_chembl_id'
,
'
assay_description'
,
'
bao_label'
,
'
_metadata.assay_data.assay_organism'
,
'
target_chembl_id'
,
'
target_pref_name'
,
'
target_organism'
,
'
_metadata.target_data.target_type'
,
'
document_chembl_id'
,
'
_metadata.source.src_description'
,
'
_metadata.assay_data.cell_chembl_id'
]
optional
:
[
'
molecule_pref_name'
,
'
_metadata.parent_molecule_data.max_phase'
,
'
_metadata.parent_molecule_data.full_mwt'
,
'
_metadata.parent_molecule_data.num_ro5_violations'
,
'
_metadata.parent_molecule_data.alogp'
,
'
canonical_smiles'
,
'
data_validity_comment'
,
'
uo_units'
,
'
ligand_efficiency.bei'
,
'
ligand_efficiency.le'
,
'
ligand_efficiency.lle'
,
'
ligand_efficiency.sei'
,
'
potential_duplicate'
,
'
assay_type'
,
'
bao_format'
,
'
_metadata.assay_data.tissue_chembl_id'
,
'
_metadata.assay_data.assay_tissue'
,
'
_metadata.assay_data.assay_cell_type'
,
'
_metadata.assay_data.assay_subcellular_fraction'
,
'
src_id'
,
'
document_journal'
,
'
document_year'
]
app/properties_configuration/config/override.yml
0 → 100644
View file @
9165e966
chembl_26_molecule
:
'
molecule_properties.full_mwt'
:
label
:
'
Molecular
Weight'
label_mini
:
'
Mol.
Wt.'
'
_metadata.related_targets.count'
:
label
:
'
Targets'
label_mini
:
'
Targets'
'
_metadata.related_activities.count'
:
label
:
'
Bioactivities'
label_mini
:
'
Compounds'
'
molecule_properties.alogp'
:
label
:
'
AlogP'
label_mini
:
'
AlogP'
'
molecule_properties.psa'
:
label
:
'
PSA'
label_mini
:
'
PSA'
'
molecule_properties.hba'
:
label
:
'
HBA'
label_mini
:
'
HBA'
'
molecule_properties.hbd'
:
label
:
'
HBD'
label_mini
:
'
HBD'
'
molecule_properties.num_ro5_violations'
:
label
:
'
#RO5
Violations'
'
molecule_properties.rtb'
:
label
:
'
#Rotatable
Bonds'
'
molecule_properties.ro3_pass'
:
label
:
'
Passes
Ro3'
'
molecule_properties.qed_weighted'
:
label
:
'
QED
Weighted'
'
molecule_properties.cx_most_apka'
:
label
:
'
CX
ApKa'
'
molecule_properties.cx_most_bpka'
:
label
:
'
CX
BpKa'
'
molecule_properties.cx_logp'
:
label
:
'
CX
LogP'
'
molecule_properties.cx_logd'
:
label
:
'
CX
LogD'
'
molecule_properties.aromatic_rings'
:
label
:
'
Aromatic
Rings'
'
structure_type'
:
label
:
'
Structure
Type'
'
molecule_properties.hba_lipinski'
:
label
:
'
HBA
Lipinski'
'
molecule_properties.hbd_lipinski'
:
label
:
'
HBD
Lipinski'
'
molecule_properties.num_lipinski_ro5_violations'
:
label
:
'
#RO5
Violations
(Lipinski)'
'
molecule_properties.mw_monoisotopic'
:
label
:
'
Molecular
Weight
(Monoisotopic)'
'
molecule_properties.full_molformula'
:
label
:
'
Molecular
Formula'
'
molecule_structures.canonical_smiles'
:
label
:
'
Smiles'
'
drug_parent_molecule_chembl_id'
:
based_on
:
'
molecule_chembl_id'
label
:
'
Parent
Molecule'
'
drug_icon'
:
based_on
:
'
molecule_chembl_id'
label
:
'
Icon'
type
:
'
double'
aggregatable
:
false
sortable
:
true
'
research_codes'
:
based_on
:
'
molecule_synonyms'
label
:
'
Research
Codes'
label_mini
:
'
Research
Codes'
'
drug_phase'
:
based_on
:
'
max_phase'
label
:
'
Phase'
'
_metadata.drug.drug_data.sc_patent'
:
label
:
'
Patent'
'
_metadata.drug.drug_data.rule_of_five'
:
label
:
'
Passes
Rule
of
Five'
'
_metadata.compound_generated.chirality_label'
:
label
:
'
Chirality'
'
_metadata.compound_generated.availability_type_label'
:
label
:
'
Availability
Type'
'
similarity'
:
label
:
'
Similarity'
label_mini
:
'
Similarity'
type
:
'
double'
aggregatable
:
false
sortable
:
true
'
drug_atc_codes'
:
based_on
:
'
_metadata.atc_classifications'
label
:
'
ATC
Codes'
'
drug_atc_codes_level_4'
:
based_on
:
'
_metadata.atc_classifications'
label
:
'
Level
4
ATC
Codes'
'
drug_atc_codes_level_3'
:
based_on
:
'
_metadata.atc_classifications'
label
:
'
Level
3
ATC
Codes'
'
drug_atc_codes_level_2'
:
based_on
:
'
_metadata.atc_classifications'
label
:
'
Level
2
ATC
Codes'
'
drug_atc_codes_level_1'
:
based_on
:
'
_metadata.atc_classifications'
label
:
'
Level
1
ATC
Codes'
'
sources_list'
:
label
:
'
Compound
Sources'
based_on
:
'
_metadata.compound_records'
'
additional_sources_list'
:
based_on
:
'
_metadata.compound_records'
'
clinical_trials_terms'
:
based_on
:
'
molecule_synonyms'
'
chochrane_terms'
:
base_on
:
'
pref_name'
type
:
'
string'
aggregatable
:
false
sortable
:
true
chembl_26_assay
:
'
_metadata.related_compounds.count'
:
label
:
'
Compounds'
label_mini
:
'
Compounds'
'
_metadata.related_activities.count'
:
label
:
'
Activities'
label_mini
:
'
Activities'
'
bao_format'
:
label
:
'
BAO
Format
ID'
'
bao_label'
:
label
:
'
BAO
Format'
'
_metadata.source.src_description'
:
label
:
'
Source'
'
assay_tax_id'
:
label
:
'
Tax
ID'
'
assay_type'
:
label
:
'
Assay
Type'
'
assay_tissue'
:
label
:
'
Tissue
Name'
'
_metadata.document_data.pubmed_id'
:
label
:
'
PubMed
ID'
'
_metadata.document_data.doi'
:
label
:
'
DOI'
'
_metadata.document_data.journal'
:
label
:
'
Journal'
'
_metadata.document_data.year'
:
label
:
'
Year'
'
_metadata.document_data.volume'
:
label
:
'
Volume'
'
_metadata.document_data.first_page'
:
label
:
'
First
Page'
'
_metadata.document_data.last_page'
:
label
:
'
Last
Page'
'
assay_parameters'
:
label
:
'
Assay
Parameters'
'
assay_parameters_report_card_rows'
:
based_on
:
'
assay_parameters'
'
assay_classifications_level1'
:
based_on
:
'
assay_classifications'
label
:
'
Assay
Classification
L1'
'
assay_classifications_level2'
:
based_on
:
'
assay_classifications'
label
:
'
Assay
Classification
L2'
'
assay_classifications_level3'
:
based_on
:
'
assay_classifications'
label
:
'
Assay
Classification
L3'
chembl_26_target
:
'
pref_name'
:
label
:
'
Name'
'
uniprot_accessions'
:
based_on
:
'
target_components'
label
:
'
UniProt
Accessions'
'
_metadata.related_compounds.count'
:
label
:
'
Compounds'
'
_metadata.related_activities.count'
:
label
:
'
Activities'
'
tax_id'
:
label
:
'
Tax
ID'
'
best_expectation'
:
label
:
'
E-Value'
label_mini
:
'
E-Value'
type
:
'
double'
aggregatable
:
false
sortable
:
true
'
best_positives'
:
label
:
'
Positives
%'
label_mini
:
'
Positives
%'
type
:
'
double'
aggregatable
:
false
sortable
:
true
'
best_identities'
:
label
:
'
Identities
%'
label_mini
:
'
Identities
%'
type
:
'
double'
aggregatable
:
false
sortable
:
true
'
best_score_bits'
:
label
:
'
Score
(bits)'
label_mini
:
'
Score
(bits)'
type
:
'
double'
aggregatable
:
false
sortable
:
true
'
best_score'
:
label
:
'
Score'
label_mini
:
'
Score'
type
:
'
double'
aggregatable
:
false
sortable
:
true
'
length'
:
label
:
'
Length'
label_mini
:
'
Length'
type
:
'
double'
aggregatable
:
false
sortable
:
true
chembl_26_document
:
'
journal_full_title'
:
label
:
'
Journal'
'
src_id'
:
label
:
'
Source
ID'
'
_metadata.source'
:
label
:
'
Source
Description'
'
pubmed_id'
:
label
:
'
PubMed
ID'
'
doi'
:
label
:
'
DOI'
'
patent_id'
:
label
:
'
Patent
ID'
'
volume'
:
label
:
'
Volume'
'
issue'
:
label
:
'
Issue'
'
first_page'
:
label
:
'
First
Page'
'
doc_type'
:
label
:
'
Document
Type'
'
_metadata.related_compounds.count'
:
label
:
'
Compounds'
'
_metadata.related_targets.count'
:
label
:
'
Targets'
'
_metadata.related_activities.count'
:
label
:
'
Activities'
chembl_26_cell_line
:
'
clo_id'
:
label
:
'
CLO
ID'
'
cl_lincs_id'
:
label
:
'
LINKS
ID'
'
_metadata.related_compounds.count'
:
label
:
'
Compounds'
'
_metadata.related_activities.count'
:
label
:
'
Activities'
chembl_26_tissue
:
'
bto_id'
:
label
:
'
BTO
ID'
'
_metadata.related_compounds.count'
:
label
:
'
Compounds'
'
_metadata.related_activities.count'
:
label
:
'
Activities'
chembl_26_drug_indication_by_parent
:
'
drug_indication.max_phase_for_ind'
:
label
:
'
Max
Phase
for
Indication'
'
parent_molecule.first_approval'
:
label
:
'
First
Approval'
'
drug_indication.mesh_id'
:
label
:
'
MESH
ID'
'
drug_indication.mesh_heading'
:
label
:
'
MESH
Heading'
'
efo_ids'
:
based_on
:
'
drug_indication.efo'
label
:
'
EFO
IDs'
'
efo_terms'
:
based_on
:
'
drug_indication.efo'
label
:
'
EFO
Terms'
'
drug_indication.indication_refs'
:
label
:
'
References'
'
parent_molecule._metadata.drug.drug_data.synonyms'
:
label
:
'
Synonyms'
chembl_26_mechanism_by_parent_target
:
'
mechanism_of_action.max_phase'
:
label
:
'
Max
Phase'
'
parent_molecule.first_approval'
:
label
:
'
First
Approval'
'
parent_molecule.usan_stem'
:
label
:
'
USAN
Stem'
'
mechanism_of_action.mechanism_of_action'
:
label
:
'
Mechanism
of
Action'
'
mechanism_of_action.mechanism_comment'
:
label
:
'
Mechanism
Comment'
'
mechanism_of_action.selectivity_comment'
:
label
:
'
Selectivity
Comment'
'
mechanism_of_action.action_type'
:
label
:
'
Action
Type'
'
mechanism_of_action.mechanism_refs'
:
label
:
'
References'
'
parent_molecule._metadata.drug.drug_data.synonyms'
:
label
:
'
Synonyms'
'
parent_molecule._metadata.atc_classifications'
:
label
:
'
ATC
Classifications'
'
mechanism_of_action.binding_site_comment'
:
label
:
'
Binding
Site
Comment'
'
parent_molecule.molecule_structures.canonical_smiles'
:
label
:
'
Smiles'
'
drug_atc_codes'
:
based_on
:
'
parent_molecule._metadata.atc_classifications'
label
:
'
ATC
Codes'
'
drug_atc_codes_level_4'
:
based_on
:
'
parent_molecule._metadata.atc_classifications'
label
:
'
Level
4
ATC
Codes'
'
drug_atc_codes_level_3'
:
based_on
:
'
parent_molecule._metadata.atc_classifications'
label
:
'
Level
3
ATC
Codes'
'
drug_atc_codes_level_2'
:
based_on
:
'
parent_molecule._metadata.atc_classifications'
label
:
'
Level
2
ATC
Codes'
'
drug_atc_codes_level_1'
:
based_on
:
'
parent_molecule._metadata.atc_classifications'
label
:
'
Level
1
ATC
Codes'
chembl_26_activity
:
'
_metadata.parent_molecule_data.max_phase'
:
label
:
'
Molecule
Max
Phase'
'
_metadata.parent_molecule_data.full_mwt'
:
label
:
'
Molecular
Weight'
'
_metadata.parent_molecule_data.num_ro5_violations'
:
label
:
'
#RO5
Violations'
'
_metadata.parent_molecule_data.alogp'
:
label
:
'
AlogP'
'
_metadata.parent_molecule_data.compound_key'
:
label
:
'
Compound
Key'
'
canonical_smiles'
:
label
:
'
Smiles'
'
pchembl_value'
:
label
:
'
pChEMBL
Value'
'
ligand_efficiency.bei'
:
label
:
'
Ligand
Efficiency
BEI'
'
ligand_efficiency.sei'
:
label
:
'
Ligand
Efficiency
SEI'
'
ligand_efficiency.le'
:
label
:
'
Ligand
Efficiency
LE'
'
ligand_efficiency.lle'
:
label
:
'
Ligand
Efficiency
LLE'
'
bao_format'
:
label
:
'
BAO
Format
ID'
'
_metadata.assay_data.assay_organism'
:
label
:
'
Assay
Organism'
'
_metadata.assay_data.tissue_chembl_id'
:
label
:
'
Assay
Tissue
ChEMBL
ID'
'
_metadata.assay_data.assay_tissue'
:
label
:
'
Assay
Tissue
Name'
'
_metadata.assay_data.assay_cell_type'
:
label
:
'
Assay
Cell
Type'
'
_metadata.assay_data.assay_subcellular_fraction'
:
label
:
'
Assay
Subcellular
Fraction'
'
_metadata.target_data.target_type'
:
label
:
'
Target
Type'
'
_metadata.source.src_description'
:
label
:
'
Source
Description'
'
src_id'
:
label
:
'
Source
ID'
'
_metadata.assay_data.cell_chembl_id'
:
label
:
'
Cell
ChEMBL
ID'
\ No newline at end of file