Ecosyste.ms: Issues

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

GitHub / openforcefield/cmiles issues and pull requests

#60 - Explicit valence issue with rdkit

Issue - State: open - Opened by wutobias over 3 years ago - 5 comments

#59 - Fix shape comparisons in geometry array

Pull Request - State: closed - Opened by mattwthompson over 3 years ago - 1 comment

#58 - Bump codecov/codecov-action from 1 to 1.5.0

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 2 comments
Labels: dependencies

#57 - Bump conda-incubator/setup-miniconda from 2 to 2.1.1

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 1 comment
Labels: dependencies

#56 - Bump actions/checkout from 2 to 2.3.4

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 1 comment
Labels: dependencies

#55 - Problem when loading TorsionDrive qcmol from QCA

Issue - State: open - Opened by wutobias almost 4 years ago - 4 comments

#54 - OpenEye toolkits 2020.2.0 changes

Issue - State: open - Opened by mattwthompson about 4 years ago

#53 - Update test files for RDKit 2020.09.3

Pull Request - State: closed - Opened by mattwthompson about 4 years ago - 1 comment

#52 - RDKit 2020.09.3 changes

Issue - State: closed - Opened by mattwthompson about 4 years ago

#51 - Add .gitattributes files to include version in packaging

Pull Request - State: closed - Opened by mattwthompson about 4 years ago

#50 - Bump conda-incubator/setup-miniconda from v1 to v2

Pull Request - State: closed - Opened by dependabot[bot] about 4 years ago - 1 comment
Labels: dependencies

#49 - goanpeca -> conda-incubator

Pull Request - State: closed - Opened by mattwthompson about 4 years ago

#48 - Add dependabot

Pull Request - State: closed - Opened by mattwthompson about 4 years ago

#47 - Update test files for RDKit 2020.09.1

Pull Request - State: closed - Opened by mattwthompson over 4 years ago - 2 comments

#45 - Revert "Drop cron job while tests are failing"

Pull Request - State: closed - Opened by mattwthompson over 4 years ago - 1 comment

#44 - Updates for RDKit 2020 changes

Pull Request - State: closed - Opened by mattwthompson over 4 years ago - 3 comments

#43 - Discrepancies in re-generated reference data

Issue - State: closed - Opened by mattwthompson over 4 years ago - 1 comment

#42 - Drop cron job while tests are failing

Pull Request - State: closed - Opened by mattwthompson over 4 years ago - 1 comment

#41 - Ideas for future refactor

Issue - State: open - Opened by mattwthompson over 4 years ago
Labels: refactor

#40 - Better parsing of molecule inputs

Issue - State: open - Opened by mattwthompson almost 5 years ago

#39 - Failing tests

Issue - State: closed - Opened by mattwthompson almost 5 years ago - 3 comments

#38 - Assorted maintenance updates

Pull Request - State: closed - Opened by mattwthompson almost 5 years ago - 8 comments

#37 - Work around for loading qcmol with explicit valance of 4 for N

Pull Request - State: open - Opened by ChayaSt about 5 years ago

#36 - Hydrogens move and stereochemistry flip when reading qcschema molecule

Issue - State: open - Opened by ChayaSt about 5 years ago - 1 comment

#35 - Generating CMILES ids for an OEMol?

Issue - State: open - Opened by jchodera over 5 years ago

#34 - WARNING: Proton(s) added/removed

Issue - State: open - Opened by jchodera over 5 years ago

#33 - Generating a QCSchema JSON from an OEMol?

Issue - State: open - Opened by jchodera over 5 years ago

#31 - Could get_molecule_ids() support OEMol and RDMol input?

Issue - State: open - Opened by jchodera over 5 years ago

#30 - cmiles.utils.to_canonical_label failure

Issue - State: open - Opened by jchodera over 5 years ago - 2 comments

#29 - conda package

Issue - State: closed - Opened by jchodera over 5 years ago - 1 comment

#28 - remove identifiers field from qcschema molecule

Pull Request - State: closed - Opened by ChayaSt over 5 years ago

#27 - Detect overdefined stereo

Issue - State: open - Opened by ChayaSt over 5 years ago

#26 - Add atom map to molecule

Pull Request - State: closed - Opened by ChayaSt over 5 years ago - 5 comments

#25 - bug fix

Pull Request - State: closed - Opened by ChayaSt over 5 years ago

#24 - Add human readable canonical labels

Pull Request - State: closed - Opened by ChayaSt over 5 years ago - 1 comment

#23 - Fix `has_stereo_defined` for rdkit

Issue - State: closed - Opened by ChayaSt almost 6 years ago - 1 comment

#22 - Spurious missing stereo warnings

Issue - State: open - Opened by ChayaSt almost 6 years ago

#21 - Assigning formal charge can lead to changes in hydrogen counts

Issue - State: closed - Opened by ChayaSt almost 6 years ago - 1 comment

#20 - Drop implicit H that gets added for negative N and other fixes

Pull Request - State: closed - Opened by ChayaSt almost 6 years ago - 2 comments

#19 - Remove duplicate `oechem.OEMol` in utils `_set_toolkit`

Issue - State: closed - Opened by bannanc almost 6 years ago - 1 comment

#18 - Add examples that start with oemol/rdmol/qcschema

Issue - State: open - Opened by bannanc almost 6 years ago - 2 comments

#17 - Added preliminary docs

Pull Request - State: closed - Opened by ChayaSt almost 6 years ago - 1 comment

#16 - Small fix

Pull Request - State: closed - Opened by ChayaSt about 6 years ago - 1 comment

#15 - [WIP] Fix some problems with atom map indices

Pull Request - State: closed - Opened by ChayaSt about 6 years ago - 4 comments

#14 - A couple of bugfixes

Pull Request - State: closed - Opened by ChayaSt about 6 years ago - 1 comment

#13 - Restrict input to QCSchema and isomeric, explicit H SMILES to avoid ambiguity

Pull Request - State: closed - Opened by ChayaSt about 6 years ago - 2 comments

#12 - Ambiguous hydrogen counts

Issue - State: open - Opened by ChayaSt about 6 years ago - 4 comments
Labels: question

#11 - Canonical atom order without resorting to omega

Issue - State: closed - Opened by ChayaSt about 6 years ago - 2 comments

#10 - JSON input molecule

Issue - State: closed - Opened by ChayaSt about 6 years ago - 11 comments
Labels: enhancement

#9 - Add chemical formula and unique identifier

Pull Request - State: closed - Opened by ChayaSt about 6 years ago - 8 comments

#8 - Bug fix

Pull Request - State: closed - Opened by ChayaSt about 6 years ago - 1 comment

#7 - Connectivity table

Issue - State: closed - Opened by ChayaSt about 6 years ago - 5 comments
Labels: question

#6 - IUPAC name and chemical formula

Issue - State: closed - Opened by ChayaSt about 6 years ago - 3 comments
Labels: enhancement

#5 - Add universal identifier

Issue - State: open - Opened by ChayaSt about 6 years ago - 3 comments
Labels: enhancement

#4 - canonical isomeric smiles sometimes has explicit hydrogen

Issue - State: open - Opened by ChayaSt about 6 years ago - 4 comments
Labels: bug

#3 - Conda package?

Issue - State: closed - Opened by jchodera over 6 years ago - 6 comments

#2 - Test env

Pull Request - State: closed - Opened by ChayaSt over 6 years ago

#1 - Inchi

Pull Request - State: closed - Opened by ChayaSt over 6 years ago - 1 comment
Labels: enhancement