Eloy Félix

Results 25 comments of Eloy Félix

Extract ChEMBL version associated per compound

Hi, sorry for not having replied this before. As Dominique says, this is currently not possible but we are working towards supporting it on future ChEMBL versions.

testBondDoubleStereoProblem1 test fails in Python 3.9.8 and rdkit versions >=2021.9.1b1

thanks for reporting! I've just confirmed the bug and we'll need to take a look at it.

conflict during installation

Hi Greg, Since conda-forge guys are also making builds of the package I suggested him to install the package + rdkit using the conda-forge channel (not chembl nor rdkit channels)...

Consider adding normalization rule for azides

Hi Greg, thanks for reporting it. Let's check it with @apbento and @agaulton.

allow sanitization of the result molecules in standardize_mol()

Hi Greg, thanks for looking into this. Yes, it is definitely a good idea to do it.

Fix installation conflict and add RDKit-pypi as a versioned requirement

Hi Dan, many thanks for opening the issue and the pull request. There are 3 issues in here: **Adding rdkit-pypi as an extras_require**: That's a good idea but what it...

Multiple query support

hi, it is not possible to run multiple queries at this time.

allow sanitization of the result molecules in standardize_mol()

done in #45

Fix installation conflict and add RDKit-pypi as a versioned requirement

I'm closing because I just merged: https://github.com/chembl/ChEMBL_Structure_Pipeline/pull/42 but many thanks for reporting the issues and thank you for the patience. I'll soon make a build of the package so it...

testBondDoubleStereoProblem1 test fails in Python 3.9.8 and rdkit versions >=2021.9.1b1

sorry for the long silence. We had lots of work related to data lately. RDKit 2022.09.01 passes again the tests. We'll release a new version of the standardiser soon (will...