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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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Consistent image output
#179
hadim
closed
1 year ago
3
New feature. Users can now use some RDKit FilterCatalog features.
#178
Pakman450
closed
1 year ago
5
Integrate lasso highlight viz functions
#177
dessygil
closed
1 year ago
8
fix color bug
#176
maclandrol
closed
1 year ago
1
Use docs.datamol.io subdomain instead of doc.datamol.io
#175
mercuryseries
closed
1 year ago
0
Use docs.datamol.io instead of doc.datamol.io
#174
mercuryseries
closed
1 year ago
0
request to add a mol2 file reader
#173
Pakman450
closed
1 year ago
6
Updated logging for _sanifix4.py
#172
cwognum
closed
1 year ago
3
New doc branding
#171
hadim
closed
1 year ago
0
Rename datamol-org to datamol-io everywhere
#170
hadim
closed
1 year ago
1
Replace datamol-org by datamol-io due to org renaming
#169
hadim
closed
1 year ago
0
faster way to generated mol_ids
#168
joao-alex-cunha
closed
1 year ago
4
[PROPOSAL] Refactor `rever` files
#167
SauravMaheshkar
closed
1 year ago
1
gh: refactor community files
#166
SauravMaheshkar
closed
1 year ago
2
reformat
#165
MichelML
closed
1 year ago
3
Add missing fcfp func in fingerprint functions dict
#164
MichelML
closed
1 year ago
8
Add flexible file reader and saver
#163
zhu0619
closed
1 year ago
3
feat(ci/codeql): drop autobuild
#162
SauravMaheshkar
closed
1 year ago
1
feat(ci): add `pip` cache to code-check workflow
#161
SauravMaheshkar
closed
1 year ago
1
Move the fs module to its dedicated section in the docs
#160
MichelML
closed
1 year ago
1
pdn readers and writers
#159
hadim
closed
1 year ago
1
Typing: `dm.to_df` output type should not be optional
#158
hadim
closed
1 year ago
0
Add `io` functions to read/write PDB file and block
#157
hadim
closed
1 year ago
0
Add utility functions to manipulate atom positions and properties
#156
hadim
closed
1 year ago
1
Rdkit compat
#155
hadim
closed
1 year ago
1
Sdf options
#154
DomInvivo
closed
1 year ago
1
Add new descriptor `n_stereo_centers_unspecified`
#153
hadim
closed
1 year ago
0
Integrate lassohighlight
#152
hadim
closed
1 year ago
6
Dev
#151
hadim
closed
1 year ago
1
`dm.read_smi()` copies a file to an already existing location
#150
cwognum
closed
1 year ago
6
Faster `to_df` for mols to dataframe conversion
#149
maclandrol
closed
1 year ago
2
`dm.fs.glob` does not properly handle the `**` pattern properly
#148
cwognum
closed
1 year ago
1
Update Aligning.ipynb
#147
Valence-JonnyHsu
closed
1 year ago
3
AttributeError: module `'rdkit.Chem.Draw'` has no attribute `'_okToKekulizeMol'`
#146
sgalpha01
closed
1 year ago
2
compat with newest rdkit
#145
hadim
closed
1 year ago
2
Test compatibility with RDKit 2022_09_1
#144
hadim
closed
1 year ago
1
Reations
#143
zhu0619
closed
2 years ago
3
Reaction
#142
zhu0619
closed
2 years ago
0
add options in select_product [skip ci]
#141
zhu0619
closed
2 years ago
0
use os.patlike to recognize string based path objects in the fs module
#140
hadim
closed
2 years ago
1
fs module should work with pytest `Path` objects
#139
hadim
closed
2 years ago
0
Update Fragment.ipynb
#138
Valence-JonnyHsu
closed
2 years ago
1
new doc api layout + atom indices in smiles + various
#137
hadim
closed
2 years ago
0
Change default for is_file() and fix typo in docs
#136
cwognum
closed
2 years ago
1
`dm.fs.is_file()` defaults to True
#135
cwognum
closed
2 years ago
3
Minor typo in the documentation of `dm.conformers.generate()`
#134
cwognum
closed
2 years ago
2
Update Conformers.ipynb
#133
Valence-JonnyHsu
closed
2 years ago
2
Update Aligning.ipynb
#132
Valence-JonnyHsu
closed
2 years ago
1
Add single file modules as independent sections in the docs
#131
MichelML
closed
2 years ago
1
Add dm.read_records in io module
#130
MichelML
closed
1 year ago
8
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