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datamol-io
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datamol
Molecular Processing Made Easy.
https://docs.datamol.io
Apache License 2.0
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#129
zhu0619
closed
2 years ago
4
Update Clustering.ipynb
#128
Valence-JonnyHsu
closed
2 years ago
2
fix minor typos in tutorials
#127
MichelML
closed
2 years ago
1
Tutos
#126
hadim
closed
2 years ago
1
Devcontainer
#125
hadim
closed
2 years ago
1
`remove_hs` does not require copy
#124
maclandrol
closed
2 years ago
0
Improve doc for standardization module
#123
hadim
closed
2 years ago
0
correct "ecfp" default args to generate ECFP rather than FCFP
#122
matudor
closed
2 years ago
2
ECFP default arguments lead to FCFP generation?
#121
matudor
closed
2 years ago
3
change force field to MMFF94s without electorstatic component
#120
matudor
closed
2 years ago
16
rdkit.Chem.GetSubstructMatch called in dm.scaffold.fuzzy_scaffolding takes rdkit mol as input, not str
#119
colinrsmall
opened
2 years ago
3
Fix `use_depiction=False` in `dm.align.template_align`
#118
hadim
closed
2 years ago
1
`dm.align.template_align` modify the global rdkit behaviour
#117
hadim
opened
2 years ago
2
Option to sanitize SMARTS
#116
hadim
closed
2 years ago
0
Prefix unique id
#115
hadim
closed
1 year ago
1
Refactor `dm.scaffold.fuzzy_scaffolding`
#114
hadim
opened
2 years ago
2
More options for matching with ambiguity
#113
DomInvivo
closed
2 years ago
5
Added graph matching and template re-ordering
#112
DomInvivo
closed
2 years ago
8
Matching molecular indices
#111
DomInvivo
closed
2 years ago
0
fix the documentation
#110
hadim
closed
2 years ago
1
Prevent errors due to sorting by `Conformer` when there are equal energies
#109
cwognum
closed
2 years ago
2
Bug in `dm.conformer.generate()` when energies are equal
#108
cwognum
closed
2 years ago
3
Documentation not up-to-date?
#107
DomInvivo
closed
2 years ago
2
Molblock + other things
#106
hadim
closed
2 years ago
5
Consider adding simple scaffold from to datamol.
#105
maclandrol
closed
2 years ago
1
add joblib_batch_size to parallelized_with_batches
#104
hadim
closed
2 years ago
3
add dm.parallelized_with_batches
#103
hadim
closed
2 years ago
2
dont import sasscorer by default
#102
hadim
closed
2 years ago
4
add to_xlsx in io module
#101
MichelML
closed
2 years ago
0
New rdkit
#100
hadim
closed
2 years ago
1
update docs with new descriptors and recent changes.
#99
maclandrol
closed
2 years ago
1
MolBlock IO
#98
hadim
closed
2 years ago
0
Minor improvement to typing of template_align
#97
MichelML
closed
2 years ago
2
support older versions of rdkit in alignment + remove should_align
#96
MichelML
closed
2 years ago
1
Search capabilities: exact, substructure, similarity
#95
MichelML
closed
2 years ago
2
delete `should_align`
#94
hadim
closed
2 years ago
0
New align + news descriptors + some cleaning
#93
hadim
closed
2 years ago
6
More descriptors
#92
hadim
closed
2 years ago
0
New align mol
#91
hadim
closed
2 years ago
0
change default conf generation arguments
#90
hadim
closed
2 years ago
1
Switch to `useRandomCoords` by default for `dm.conformers.generate`
#89
hadim
closed
2 years ago
2
Fix bug in unique id
#88
maclandrol
closed
2 years ago
2
add remove_hs flag in dm.read_sdf
#87
hadim
closed
2 years ago
2
add esol descriptor
#86
hadim
closed
2 years ago
2
Add cxsmiles support when saving to CSV files
#85
hadim
closed
2 years ago
3
Add ESOL descriptor
#84
hadim
closed
2 years ago
0
[ERROR] Runtime.ImportModuleError: Unable to import module 'app': No module named 'sascorer' Traceback (most recent call last):
#83
MichelML
closed
2 years ago
14
Align conformers
#82
hadim
closed
2 years ago
1
From datamol 0.6.0 forwards, required rdkit version should be >2021.09.1
#81
maclandrol
closed
2 years ago
1
fix overflow in set_mol_props
#80
hadim
closed
2 years ago
2
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