datamol-io/datamol

Issues

• Codecov action not working

  #228 opened 11 days ago by zhu0619
  0

• Fix deprecation warning for `dm.to_fp`

  #225 opened 12 days ago by cwognum
  0

• Test

  #224 opened 3 months ago by Valence-JonnyHsu
  0

• `max_mols` is limited to 50 in `dm.to_image`

  #221 opened 5 months ago by kkovary
  0

• unique_id doesn't require MD5 hashing?

  #220 opened 6 months ago by DomInvivo
  8

• Test new RDKit version `2023_09_1`

  #215 opened 8 months ago by hadim
  0

• Improve chembl drugs dataset

  #213 opened 8 months ago by hadim
  2

• Resolve ResourceWarning due to unclosed file in `datamol/mol.py`

  #211 opened 9 months ago by kkovary
  0

• Removing salts, solvents and/or stereochemistry from a molecule

  #202 opened a year ago by zhu0619
  0

• Non-random arrangement in circle grid

  #205 opened a year ago by PatWalters
  4

• stray print statement in datamol/viz/_lasso_highlight.py

  #204 opened a year ago by PatWalters
  1

• Allow molecules grid image in `dm.viz.lasso_highlight_image()`

  #199 opened a year ago by hadim
  0

• Question on dm.viz.circle_grid

  #196 opened a year ago by PatWalters
  5

• Datamol CLI

  #200 opened a year ago by hadim
  0

• A couple of problems with dm.viz.lasso_highlight_image

  #195 opened a year ago by PatWalters
  4

• Better doc release process + get rid of rever

  #194 opened a year ago by hadim
  0

• I just want to say thanks

  #185 opened a year ago by peiyaoli
  2

• Failed to access to GCP bucket

  #190 opened a year ago by rkakamilan
  5

• Typo in the sample code on homepage

  #191 opened a year ago by rkakamilan
  3

• Test and check compatibility with RDKit 2023.03.1

  #186 opened a year ago by hadim
  1

• Refactor `dm.scaffold.fuzzy_scaffolding`

  #114 opened 2 years ago by hadim
  2

• Documentation link on google is wrong

  #183 opened a year ago by DomInvivo
  4

• Add flexible file reader and saver

  #163 opened a year ago by zhu0619
  3

• Move the fs module to its dedicated section in the docs

  #160 opened a year ago by MichelML
  1

• Add dm.read_records in io module

  #130 opened a year ago by MichelML
  8

• Move release process in CI only

  #180 opened a year ago by hadim
  1

• Integrate lassohighlight

  #152 opened a year ago by hadim
  6

• Replace datamol-org by datamol-io due to org renaming

  #169 opened a year ago by hadim
  0

• [PROPOSAL] Refactor `rever` files

  #167 opened a year ago by SauravMaheshkar
  1

• faster way to generated mol_ids

  #168 opened a year ago by joao-alex-cunha
  4

• Add `io` functions to read/write PDB file and block

  #157 opened 2 years ago by hadim
  0

• Typing: `dm.to_df` output type should not be optional

  #158 opened 2 years ago by hadim
  0

• Add new descriptor `n_stereo_centers_unspecified`

  #153 opened 2 years ago by hadim
  0

• `dm.read_smi()` copies a file to an already existing location

  #150 opened 2 years ago by cwognum
  6

• `dm.fs.glob` does not properly handle the `**` pattern properly

  #148 opened 2 years ago by cwognum
  1

• AttributeError: module `'rdkit.Chem.Draw'` has no attribute `'_okToKekulizeMol'`

  #146 opened 2 years ago by sgalpha01
  2

• Prefix unique id

  #115 opened 2 years ago by hadim
  1

• Test compatibility with RDKit 2022_09_1

  #144 opened 2 years ago by hadim
  1

• fs module should work with pytest `Path` objects

  #139 opened 2 years ago by hadim
  0

• Add single file modules as independent sections in the docs

  #131 opened 2 years ago by MichelML
  1

• `dm.fs.is_file()` defaults to True

  #135 opened 2 years ago by cwognum
  3

• Minor typo in the documentation of `dm.conformers.generate()`

  #134 opened 2 years ago by cwognum
  2

• Fix `use_depiction=False` in `dm.align.template_align`

  #118 opened 2 years ago by hadim
  1

• `remove_hs` does not require copy

  #124 opened 2 years ago by maclandrol
  0

• Option to sanitize SMARTS

  #116 opened 2 years ago by hadim
  0

• Improve doc for standardization module

  #123 opened 2 years ago by hadim
  0

• ECFP default arguments lead to FCFP generation?

  #121 opened 2 years ago by matudor
  3

• rdkit.Chem.GetSubstructMatch called in dm.scaffold.fuzzy_scaffolding takes rdkit mol as input, not str

  #119 opened 2 years ago by colinrsmall
  3

• `dm.align.template_align` modify the global rdkit behaviour

  #117 opened 2 years ago by hadim
  2

• Bug in `dm.conformer.generate()` when energies are equal

  #108 opened 2 years ago by cwognum
  3