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lasso only color when using smarts_list but not atom_indices

Status: Open.

#233 In datamol-io/datamol;

·OleinikovasV openedon Mar 7, 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 openedon Sep 3, 2024

Adding JSON I/O for molecules

Status: Open.

#230 In datamol-io/datamol;

·isty2e openedon Aug 13, 2024

Conformer generation error with specific RDKit version

Status: Open.

#229 In datamol-io/datamol;

·SergeiNikolenko openedon Jul 8, 2024

Codecov action not working

medium-priority

Status: Open.

#228 In datamol-io/datamol;

·zhu0619 openedon 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 openedon 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 openedon 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 openedon Jul 19, 2022

Refactordm.scaffold.fuzzy_scaffolding

enhancementNew feature or requestNew feature or request

low-priority

Status: Open.

#114 In datamol-io/datamol;

·hadim openedon Jun 27, 2022