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64806a0c
Commit
64806a0c
authored
Aug 04, 2021
by
David Mendez
Browse files
Add properties config group for compound calculater properties
parent
bd3178ab
Changes
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2 changed files
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14 additions
and
4 deletions
+14
-4
app/properties_configuration/config/groups.yml
app/properties_configuration/config/groups.yml
+8
-0
app/properties_configuration/config/override.yml
app/properties_configuration/config/override.yml
+6
-4
No files found.
app/properties_configuration/config/groups.yml
View file @
64806a0c
...
...
@@ -96,6 +96,14 @@ chembl_molecule:
'
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'
]
calculated_properties
:
default
:
[
'
molecule_properties.mw_freebase'
,
'
molecule_properties.mw_monoisotopic'
,
'
molecule_properties.alogp'
,
'
molecule_properties.rtb'
,
'
molecule_properties.psa'
,
'
molecule_properties.molecular_species'
,
'
molecule_properties.hba'
,
'
molecule_properties.hbd'
,
'
molecule_properties.hba_lipinski'
,
'
molecule_properties.hbd_lipinski'
,
'
molecule_properties.num_lipinski_ro5_violations'
,
'
molecule_properties.cx_most_apka'
,
'
molecule_properties.cx_most_bpka'
,
'
molecule_properties.cx_logp'
,
'
molecule_properties.cx_logd'
,
'
molecule_properties.aromatic_rings'
,
'
molecule_properties.heavy_atoms'
,
'
molecule_properties.qed_weighted'
]
chembl_assay
:
download
:
default
:
[
'
assay_chembl_id'
,
'
assay_type'
,
'
description'
,
'
assay_organism'
,
'
_metadata.related_compounds.count'
,
...
...
app/properties_configuration/config/override.yml
View file @
64806a0c
...
...
@@ -29,9 +29,9 @@ chembl_molecule:
'
molecule_properties.qed_weighted'
:
label
:
'
QED
Weighted'
'
molecule_properties.cx_most_apka'
:
label
:
'
CX
ApKa'
label
:
'
CX
A
cidic
pKa'
'
molecule_properties.cx_most_bpka'
:
label
:
'
CX
BpKa'
label
:
'
CX
B
asic
pKa'
'
molecule_properties.cx_logp'
:
label
:
'
CX
LogP'
'
molecule_properties.cx_logd'
:
...
...
@@ -41,13 +41,15 @@ chembl_molecule:
'
structure_type'
:
label
:
'
Structure
Type'
'
molecule_properties.hba_lipinski'
:
label
:
'
HBA
Lipinski'
label
:
'
HBA
(
Lipinski
)
'
'
molecule_properties.hbd_lipinski'
:
label
:
'
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.mw_freebase'
:
label
:
'
Molecular
Weight'
'
molecule_properties.full_molformula'
:
label
:
'
Molecular
Formula'
'
molecule_structures.canonical_smiles'
:
...
...
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