Ecosyste.ms: Issues

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GitHub / bioexcel/biobb_chemistry issues and pull requests

#11 - Add AcpypeConvertAMBERtoGMX class

Pull Request - State: closed - Opened by PabloNA97 about 1 month ago - 2 comments

#10 - Add timeout and parameter to control conformer generation effort

Issue - State: closed - Opened by PabloNA97 5 months ago - 3 comments

#9 - Simultaneous use of -h and -p flags produces unexpected behaviour

Issue - State: closed - Opened by PabloNA97 5 months ago - 4 comments

#8 - Missing Format Options in call to openbabel cause unexpected behaviour

Issue - State: closed - Opened by PabloNA97 5 months ago - 3 comments

#7 - Update babel_add_hydrogens.py

Pull Request - State: closed - Opened by amjjbonvin 12 months ago
Labels: bug

#6 - adding hydrogens ignores the pH option

Issue - State: closed - Opened by amjjbonvin 12 months ago - 8 comments
Labels: bug

#5 - Include faster options to generate 3D coordinates with OpenBabel for larger virtual screenings

Issue - State: closed - Opened by PabloNA97 over 1 year ago - 3 comments
Labels: stale

#4 - ambertools.reduce_add_hydrogens

Issue - State: closed - Opened by etweisberg over 2 years ago - 3 comments
Labels: enhancement

#3 - biobb_babel_xxx: set default pH to 7.0 Adjust min/max to 0/14

Issue - State: closed - Opened by jlgelpi over 3 years ago - 2 comments

#2 - Include the ability for acpype to determine the charge of ligand

Pull Request - State: closed - Opened by DomFijan almost 4 years ago - 1 comment