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a0ac07d3
Commit
a0ac07d3
authored
Aug 04, 2021
by
David Mendez
Browse files
Groups config: add ro5 violations
parent
64806a0c
Changes
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4 additions
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3 deletions
+4
-3
app/properties_configuration/config/groups.yml
app/properties_configuration/config/groups.yml
+3
-2
app/properties_configuration/config/override.yml
app/properties_configuration/config/override.yml
+1
-1
No files found.
app/properties_configuration/config/groups.yml
View file @
a0ac07d3
...
...
@@ -99,8 +99,9 @@ chembl_molecule:
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.hba'
,
'
molecule_properties.hbd'
,
'
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'
]
...
...
app/properties_configuration/config/override.yml
View file @
a0ac07d3
...
...
@@ -12,7 +12,7 @@ chembl_molecule:
label
:
'
AlogP'
label_mini
:
'
AlogP'
'
molecule_properties.psa'
:
label
:
'
P
SA
'
label
:
'
P
olar
Surface
Area
'
label_mini
:
'
PSA'
'
molecule_properties.hba'
:
label
:
'
HBA'
...
...
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