mms-fcul/PypKa issues and pull requests

#22 - Ligand pka

Issue - State: closed - Opened by thegorilla10 about 2 months ago - 2 comments

#21 - libgfortran4 no longer supported

Issue - State: open - Opened by jcrozum 2 months ago

#20 - Availability on Mac OS?

Issue - State: closed - Opened by LifeWorks 9 months ago - 1 comment

#19 - Create Titration curve from CLI

Pull Request - State: closed - Opened by jgnseq 12 months ago

#18 - Titration curve from CLI

Pull Request - State: closed - Opened by jgnseq 12 months ago

#17 - C-ter not the last column when asking for a titration_output from cli

Issue - State: open - Opened by jgnseq 12 months ago

#16 - Add titration curve output to cli also

Issue - State: closed - Opened by jgnseq 12 months ago

#15 - Inquiry about the pKa CSV file in pKPDB

Issue - State: closed - Opened by honglean over 1 year ago - 5 comments

#14 - Using ffid flag to change the charge set

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

#13 - Allow MD structures with non-titrating termini

Issue - State: closed - Opened by pedrishi over 3 years ago

#12 - Fix duplicated Hydrogen atoms on output structures

Issue - State: closed - Opened by pedrishi over 3 years ago
Labels: bug

#11 - Bump urllib3 from 1.26.3 to 1.26.4

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

#10 - major refactoring; updated docs; formatted with isort & black;

Pull Request - State: closed - Opened by pedrishi over 3 years ago

#9 - Reimplement debug and log modes with logging

Issue - State: open - Opened by pedrishi almost 4 years ago

#8 - Calculate isoelectric point

Issue - State: closed - Opened by pedrishi almost 4 years ago
Labels: help wanted

#7 - updated configs to leave out variables containing ctypes

Pull Request - State: closed - Opened by pedrishi almost 4 years ago

#6 - Problems about the mc module upon installation

Issue - State: closed - Opened by shaoqx almost 4 years ago - 6 comments

#5 - No radius record for atoms

Issue - State: closed - Opened by toontun almost 4 years ago - 6 comments

#4 - Dealing with Multiple Chains without the chain index

Issue - State: closed - Opened by shaoqx about 4 years ago - 3 comments

#3 - Problem with N-terminal in the Amber format

Issue - State: closed - Opened by shaoqx about 4 years ago - 2 comments

#2 - Installation cannot find mc

Issue - State: closed - Opened by xiki-tempula about 4 years ago - 4 comments

#1 - new function: getTotalTitrationCurve, getTitrationCurve taking into account the total charge

Issue - State: closed - Opened by pedrishi over 4 years ago
Labels: enhancement, help wanted, good first issue

Ecosyste.ms: Issues

GitHub / mms-fcul/PypKa issues and pull requests