Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / rdkit/rdkit issues and pull requests

#8242 - Fix #7983

Pull Request - State: open - Opened by greglandrum 2 days ago

#8241 - support clearPropertyCache() on ROMol and Atom

Issue - State: open - Opened by greglandrum 2 days ago
Labels: enhancement

#8239 - Chiral phosphates no longer generate distinct inchi

Issue - State: open - Opened by pechersky 3 days ago
Labels: bug

#8238 - Generating inchi for chiral phosphates raises a warning

Issue - State: open - Opened by pechersky 3 days ago
Labels: bug

#8235 - Odd Chiral H placement

Issue - State: open - Opened by DavidACosgrove 3 days ago
Labels: bug

#8233 - Issue to compile rdkit 2023.9.3 in mac arm

Issue - State: closed - Opened by guillaume-osmo 5 days ago - 2 comments

#8231 - Implements #8222 adds react_idx (index of reactant) to product atoms

Pull Request - State: open - Opened by bp-kelley 6 days ago - 1 comment

#8224 - Similarity Maps use deprecated fingerprints

Issue - State: open - Opened by Knerten0815 8 days ago
Labels: bug

#8223 - Optimisation of fingerprint Synthon Search

Pull Request - State: closed - Opened by DavidACosgrove 8 days ago
Labels: enhancement, optimization

#8221 - `Conformer.SetPositions()` fails on non-C-contiguous and non-float64 ndarrays

Issue - State: closed - Opened by padix-key 9 days ago - 6 comments
Labels: bug

#8220 - Fix typo in documentation

Pull Request - State: closed - Opened by nmaeder 9 days ago
Labels: documentation

#8219 - Add helper apis to access commonly used residue info on atom

Pull Request - State: open - Opened by whosayn 10 days ago - 2 comments

#8218 - MonomerMol (WIP)

Pull Request - State: open - Opened by rachelnwalker 10 days ago - 2 comments

#8217 - Fix reaction drawing panel bug.

Pull Request - State: closed - Opened by DavidACosgrove 10 days ago

#8216 - Option to put padding round elements of reaction.

Pull Request - State: closed - Opened by DavidACosgrove 10 days ago - 4 comments
Labels: enhancement

#8215 - Add missing atom mapping number after reaction

Pull Request - State: closed - Opened by iwyoo 11 days ago - 10 comments

#8214 - Use GetUniqueCombinations_new instead of GetUniqueCombinations

Pull Request - State: open - Opened by bertiewooster 11 days ago - 7 comments

#8213 - Reaction drawing ignores panels, always draws across full canvas

Issue - State: closed - Opened by DavidACosgrove 12 days ago
Labels: bug

#8212 - Add option to omit brackets when drawing query atoms.

Pull Request - State: closed - Opened by DavidACosgrove 12 days ago - 7 comments
Labels: enhancement

#8211 - Reaction rendered badly with small canvas size

Pull Request - State: closed - Opened by DavidACosgrove 12 days ago

#8210 - Fix bond join smoothing in images of reaction products

Pull Request - State: closed - Opened by DavidACosgrove 12 days ago - 1 comment

#8209 - Reaction products not being drawn with smooth corners

Issue - State: closed - Opened by DavidACosgrove 12 days ago
Labels: bug

#8208 - DistViolationContribs optimization

Pull Request - State: closed - Opened by evasnow1992 13 days ago - 3 comments
Labels: enhancement, optimization

#8207 - Gen2DFingerprint unnecessarily slow

Issue - State: open - Opened by haydn-jones 13 days ago - 2 comments
Labels: bug

#8206 - Preserve Atom-Mapping Numbers in RunReactants

Issue - State: closed - Opened by iwyoo 13 days ago - 5 comments
Labels: enhancement

#8205 - order dependence in tautomer hash

Issue - State: open - Opened by greglandrum 13 days ago
Labels: bug

#8204 - DistViolationContribs optimization

Pull Request - State: closed - Opened by evasnow1992 14 days ago

#8203 - Dist violation contribs optimization

Pull Request - State: closed - Opened by evasnow1992 14 days ago

#8202 - Trim results after singleLargestFrag = true applied.

Pull Request - State: closed - Opened by DavidACosgrove 14 days ago - 2 comments

#8201 - Possible Off-by-One Bug in the ERG Implementation

Issue - State: open - Opened by apahl 14 days ago
Labels: bug

#8199 - Rascal bond label error

Pull Request - State: closed - Opened by DavidACosgrove 14 days ago - 1 comment

#8198 - Rascal MCES missing an atom when ignoreAtomAromaticity is True

Issue - State: closed - Opened by DavidACosgrove 14 days ago
Labels: bug

#8197 - support Ctrl-C in conformer generation

Pull Request - State: closed - Opened by greglandrum 14 days ago - 4 comments
Labels: enhancement

#8196 - Removes minimum font size from reaction rendering

Pull Request - State: closed - Opened by bp-kelley 15 days ago - 8 comments

#8195 - Reaction Rendering Looks odd at small scales

Issue - State: closed - Opened by bp-kelley 15 days ago
Labels: bug

#8194 - Chem.AssignStereochemistry fails to assign E/Z tags to C=NH double bonds

Issue - State: closed - Opened by yiwenwang47 15 days ago - 1 comment
Labels: not a bug

#8193 - RunReactants flips chirality

Issue - State: closed - Opened by yiwenwang47 16 days ago - 9 comments
Labels: bug

#8192 - Simple fix to allow aromatic CIS/TRANS SMARTS to match molecules

Pull Request - State: closed - Opened by bp-kelley 16 days ago - 4 comments

#8191 - Cannot load Alq3 smiles after PR which removed 6 as an allowed valence for aluminum

Issue - State: closed - Opened by colliner 16 days ago - 1 comment
Labels: not a bug

#8190 - some optimizations of triangle smoothing and the bounds matrix code

Pull Request - State: closed - Opened by greglandrum 16 days ago - 3 comments
Labels: enhancement, optimization

#8189 - issue 7650 - update GetMolLayers return typehint

Pull Request - State: closed - Opened by mattwedge-elixir 16 days ago - 3 comments

#8187 - Update InChi links

Pull Request - State: closed - Opened by RubenChM 17 days ago - 1 comment
Labels: documentation

#8180 - Gasteiger error with one Phosphorus molecule

Issue - State: closed - Opened by guillaume-osmo 19 days ago - 1 comment
Labels: bug

#8176 - bump the inchi version to 1.07.2

Pull Request - State: closed - Opened by greglandrum 20 days ago - 2 comments
Labels: enhancement

#8175 - Condense MMFF Contribs into single contrib per type.

Pull Request - State: closed - Opened by scal444 21 days ago - 11 comments
Labels: enhancement, optimization, API-change

#8174 - Update KNIME section in GettingStartedWithContributing

Pull Request - State: closed - Opened by knalice 21 days ago - 2 comments
Labels: documentation

#8173 - improve handling of esters, amides, etc. in the v2 tautomer hash

Pull Request - State: closed - Opened by greglandrum 21 days ago - 2 comments
Labels: bug, changes results

#8172 - Test suite failures on big-endian architectures

Issue - State: open - Opened by mbanck 22 days ago - 1 comment
Labels: bug

#8171 - some cmake cleanups

Pull Request - State: closed - Opened by greglandrum 22 days ago

#8169 - Issues on parsing kekulized SMARTS for substructure search

Issue - State: closed - Opened by YGuangye 23 days ago - 5 comments

#8168 - Add mol method GetBondsMatchingQuery

Issue - State: open - Opened by bertiewooster 24 days ago
Labels: enhancement

#8166 - Unify Mol rendering in IPython

Pull Request - State: closed - Opened by asiomchen 24 days ago - 2 comments
Labels: bug

#8165 - Mol rendering in IPython is not consistent

Issue - State: closed - Opened by asiomchen 24 days ago
Labels: bug

#8164 - Fixes #8162

Pull Request - State: closed - Opened by greglandrum 24 days ago - 3 comments

#8163 - Fixes #6679

Pull Request - State: closed - Opened by greglandrum 25 days ago

#8163 - Fixes #6679

Pull Request - State: closed - Opened by greglandrum 25 days ago

#8162 - Cyanamide incorrectly matches methyl-imidazole when aromaticMatchesConjugated is set

Issue - State: closed - Opened by jones-gareth 26 days ago - 3 comments
Labels: bug

#8161 - MolFromPDBBlock fails during sanitization on valid input (BCP with substituent)

Issue - State: open - Opened by arohou 26 days ago - 2 comments
Labels: bug

#8158 - Multi-threading of the SynthonSpaceSearch

Pull Request - State: open - Opened by DavidACosgrove 28 days ago - 2 comments

#8158 - Multi-threading of the SynthonSpaceSearch

Pull Request - State: open - Opened by DavidACosgrove 28 days ago - 4 comments
Labels: enhancement

#8153 - Making SynthonSearch respond to Ctrl-C

Pull Request - State: closed - Opened by DavidACosgrove about 1 month ago - 6 comments
Labels: enhancement

#8152 - Optimisations to fingerprint search of Synthon Space

Pull Request - State: closed - Opened by DavidACosgrove about 1 month ago
Labels: enhancement

#8151 - rdMolAlign.GetBestRMS very slow for molecules with hydrogens vs without

Issue - State: closed - Opened by foxth about 1 month ago - 1 comment

#8150 - fix SetPositions when using strided numpy array

Pull Request - State: closed - Opened by richardjgowers about 1 month ago - 1 comment
Labels: bug

#8148 - relax two tolerances for ARM64 builds

Pull Request - State: closed - Opened by tadhurst-cdd about 1 month ago
Labels: Cleanup

#8147 - SCSR capability in RDKit

Pull Request - State: open - Opened by tadhurst-cdd about 1 month ago

#8146 - C++ Information Content implementation in rdkit

Issue - State: closed - Opened by guillaume-osmo about 1 month ago - 1 comment
Labels: enhancement

#8145 - efgs code

Pull Request - State: closed - Opened by bbu-imdea about 1 month ago - 1 comment
Labels: enhancement, contrib

#8144 - Fix division by zero in MIF descriptors

Pull Request - State: closed - Opened by ricrogz about 1 month ago
Labels: bug

#8143 - Fix leaks in MIF wrappers

Pull Request - State: closed - Opened by ricrogz about 1 month ago - 2 comments
Labels: bug

#8142 - Drawings of simple Ionic structures have overlapping atoms

Issue - State: closed - Opened by DavidACosgrove about 1 month ago - 1 comment
Labels: bug

#8141 - Rust port

Issue - State: closed - Opened by ivnsch about 1 month ago - 2 comments
Labels: enhancement

#8139 - JavaWrappers: CMake `add_custom_command` has multiple comments

Issue - State: closed - Opened by e-kwsm about 1 month ago
Labels: bug, infrastructure

#8138 - INCHI-API: `add_custom_command` signature problem

Issue - State: closed - Opened by e-kwsm about 1 month ago
Labels: bug, infrastructure

#8137 - style: apply modernize-use-override

Pull Request - State: open - Opened by e-kwsm about 1 month ago

#8136 - style: apply readability-braces-around-statements

Pull Request - State: open - Opened by e-kwsm about 1 month ago

#8135 - Explain how to run doctests locally

Pull Request - State: closed - Opened by bertiewooster about 2 months ago - 2 comments
Labels: documentation

#8135 - Explain how to run doctests locally

Pull Request - State: open - Opened by bertiewooster about 2 months ago - 1 comment

#8134 - fix: apply modernize-use-nullptr

Pull Request - State: closed - Opened by e-kwsm about 2 months ago
Labels: Cleanup

#8134 - fix: apply modernize-use-nullptr

Pull Request - State: closed - Opened by e-kwsm about 2 months ago
Labels: Cleanup

#8132 - GetAtomsMatchingQuery: Tell where to find query options for

Pull Request - State: closed - Opened by bertiewooster about 2 months ago
Labels: documentation

#8132 - GetAtomsMatchingQuery: Tell where to find query options for

Pull Request - State: closed - Opened by bertiewooster about 2 months ago
Labels: documentation

#8131 - Expand on Explicit Valence Error - Partial Sanitization recipe

Pull Request - State: closed - Opened by bertiewooster about 2 months ago - 4 comments
Labels: documentation

#8130 - Bad radical values are now ignored for MRV generation

Pull Request - State: closed - Opened by tadhurst-cdd about 2 months ago - 1 comment
Labels: bug

#8130 - Bad radical values are now ignored for MRV generation

Pull Request - State: closed - Opened by tadhurst-cdd about 2 months ago - 1 comment
Labels: bug

#8129 - Two out-of-bounds bugs in inchi interface

Issue - State: open - Opened by chbrown about 2 months ago
Labels: bug

#8129 - Two out-of-bounds bugs in inchi interface

Issue - State: open - Opened by chbrown about 2 months ago
Labels: bug

#8128 - Add functionality for rotating rotatable bonds (#6710)

Pull Request - State: closed - Opened by AdamSulek about 2 months ago - 2 comments

#8125 - MolToPDBFile() produced incorrect Hs records.

Issue - State: closed - Opened by AIDDHub about 2 months ago - 3 comments
Labels: bug

#8123 - Fix two out-of-bounds bugs in inchi interface

Pull Request - State: closed - Opened by chbrown about 2 months ago - 3 comments