Commit 64806a0c authored by David Mendez's avatar David Mendez
Browse files

Add properties config group for compound calculater properties

parent bd3178ab
...@@ -96,6 +96,14 @@ chembl_molecule: ...@@ -96,6 +96,14 @@ chembl_molecule:
'molecule_properties.hbd_lipinski', 'molecule_properties.num_lipinski_ro5_violations', 'molecule_properties.hbd_lipinski', 'molecule_properties.num_lipinski_ro5_violations',
'molecule_properties.mw_monoisotopic', 'molecule_properties.molecular_species', 'molecule_properties.mw_monoisotopic', 'molecule_properties.molecular_species',
'molecule_properties.full_molformula', 'molecule_structures.canonical_smiles' ] '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: chembl_assay:
download: download:
default: ['assay_chembl_id', 'assay_type', 'description', 'assay_organism', '_metadata.related_compounds.count', default: ['assay_chembl_id', 'assay_type', 'description', 'assay_organism', '_metadata.related_compounds.count',
......
...@@ -29,9 +29,9 @@ chembl_molecule: ...@@ -29,9 +29,9 @@ chembl_molecule:
'molecule_properties.qed_weighted': 'molecule_properties.qed_weighted':
label: 'QED Weighted' label: 'QED Weighted'
'molecule_properties.cx_most_apka': 'molecule_properties.cx_most_apka':
label: 'CX ApKa' label: 'CX Acidic pKa'
'molecule_properties.cx_most_bpka': 'molecule_properties.cx_most_bpka':
label: 'CX BpKa' label: 'CX Basic pKa'
'molecule_properties.cx_logp': 'molecule_properties.cx_logp':
label: 'CX LogP' label: 'CX LogP'
'molecule_properties.cx_logd': 'molecule_properties.cx_logd':
...@@ -41,13 +41,15 @@ chembl_molecule: ...@@ -41,13 +41,15 @@ chembl_molecule:
'structure_type': 'structure_type':
label: 'Structure Type' label: 'Structure Type'
'molecule_properties.hba_lipinski': 'molecule_properties.hba_lipinski':
label: 'HBA Lipinski' label: 'HBA (Lipinski)'
'molecule_properties.hbd_lipinski': 'molecule_properties.hbd_lipinski':
label: 'HBD Lipinski' label: 'HBD (Lipinski)'
'molecule_properties.num_lipinski_ro5_violations': 'molecule_properties.num_lipinski_ro5_violations':
label: '#RO5 Violations (Lipinski)' label: '#RO5 Violations (Lipinski)'
'molecule_properties.mw_monoisotopic': 'molecule_properties.mw_monoisotopic':
label: 'Molecular Weight (Monoisotopic)' label: 'Molecular Weight (Monoisotopic)'
'molecule_properties.mw_freebase':
label: 'Molecular Weight'
'molecule_properties.full_molformula': 'molecule_properties.full_molformula':
label: 'Molecular Formula' label: 'Molecular Formula'
'molecule_structures.canonical_smiles': 'molecule_structures.canonical_smiles':
......
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