Search results

Conformers generation - RMSD cutoff limit not applied?

Status: Open.

#239 In datamol-io/datamol;

· Fransu86 opened on Nov 11, 2025

Missing non-count version of "avalon" FP in fp.py

Status: Open.

#237 In datamol-io/datamol;

· rchen19 opened on Aug 22, 2025

Typo in descriptor names

Status: Open.

#235 In datamol-io/datamol;

· gratus907 opened on May 22, 2025

Fixing does not appear to work for inferring valence & formal charge states from molecules from some PDB files

Status: Open.

#231 In datamol-io/datamol;

· Croydon-Brixton opened on Sep 3, 2024

Adding JSON I/O for molecules

Status: Open.

#230 In datamol-io/datamol;

· isty2e opened on Aug 13, 2024

Conformer generation error with specific RDKit version

Status: Open.

#229 In datamol-io/datamol;

· SergeiNikolenko opened on Jul 8, 2024

Codecov action not working

medium-priority

Status: Open.

#228 In datamol-io/datamol;

· zhu0619 opened on Jun 10, 2024

Datamol CLI

enhancementNew feature or requestNew feature or request

questionFurther information is requestedFurther information is requested

Status: Open.

#200 In datamol-io/datamol;

· hadim opened on Jun 18, 2023

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

bugSomething isn't workingSomething isn't working

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#119 In datamol-io/datamol;

· colinrsmall opened on Jul 22, 2022

dm.align.template_align modify the global rdkit behaviour

bugSomething isn't workingSomething isn't working

low-priority

Status: Open.

#117 In datamol-io/datamol;

· hadim opened on Jul 19, 2022

Refactor dm.scaffold.fuzzy_scaffolding

enhancementNew feature or requestNew feature or request

low-priority

Status: Open.

#114 In datamol-io/datamol;

· hadim opened on Jun 27, 2022