Ecosyste.ms: Issues

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GitHub / CBDD/openduck issues and pull requests

#28 - Metal coordination

Pull Request - State: closed - Opened by AlvaroSmorras 8 months ago - 1 comment

#26 - Fix mistake to correctly specify custom_forcefield via yaml

Pull Request - State: closed - Opened by simonbray 9 months ago

#25 - Add `--custom-forcefield` flag to allow parameterisation of cofactors

Pull Request - State: closed - Opened by simonbray 9 months ago - 3 comments

#24 - bugfixes

Pull Request - State: closed - Opened by AlvaroSmorras 9 months ago

#23 - waters_to_retain naming scheme and warning

Issue - State: closed - Opened by AlvaroSmorras 10 months ago

#22 - How to sync in the OpenEye license?

Issue - State: closed - Opened by ghost 12 months ago - 1 comment

#21 - Fix regex bug for deleting unwanted files

Pull Request - State: closed - Opened by simonbray about 1 year ago

#20 - Bugfix: check if LIG_TARGET var is set before copying working dir there

Pull Request - State: closed - Opened by simonbray about 1 year ago

#19 - Add `--local-minimization` flag

Pull Request - State: closed - Opened by simonbray about 1 year ago - 2 comments

#18 - Update openduck.py

Pull Request - State: closed - Opened by AlvaroSmorras over 1 year ago

#17 - Steering water bridges

Pull Request - State: closed - Opened by AlvaroSmorras over 1 year ago - 1 comment

#16 - Resume mode

Pull Request - State: closed - Opened by AlvaroSmorras over 1 year ago

#15 - Tidy mode

Pull Request - State: closed - Opened by AlvaroSmorras over 1 year ago

#14 - sqm problems when batch preparing

Issue - State: closed - Opened by AlvaroSmorras over 1 year ago

#13 - Fix wrongly-renamed parametrize import

Pull Request - State: closed - Opened by simonbray over 1 year ago - 2 comments

#12 - Tests and yaml templates

Pull Request - State: closed - Opened by AlvaroSmorras over 1 year ago - 1 comment

#11 - Some changes to setup.py; proofreading CLI and README

Pull Request - State: closed - Opened by simonbray over 1 year ago

#10 - Add sdwriter.close() to fix_ligand() function

Pull Request - State: closed - Opened by simonbray over 1 year ago

#9 - Merge of scripts & some bugfixing

Pull Request - State: closed - Opened by AlvaroSmorras over 1 year ago - 9 comments

#8 - Cleanup intermediary files better

Issue - State: closed - Opened by simonbray over 1 year ago - 3 comments

#7 - Add fix_ligand flag to prepare_sys_for_amber scripts

Pull Request - State: closed - Opened by simonbray over 1 year ago - 2 comments

#6 - scripts to keep

Issue - State: closed - Opened by AlvaroSmorras almost 2 years ago - 3 comments

#5 - added sdf output for duck_report, taken from prepared ligand.pdb

Pull Request - State: closed - Opened by AlvaroSmorras almost 2 years ago

#4 - Templating

Pull Request - State: closed - Opened by AlvaroSmorras almost 2 years ago - 1 comment

#3 - Add waters_to_retain as command line argument

Pull Request - State: closed - Opened by simonbray almost 2 years ago - 1 comment

#2 - Various changes from my fork

Pull Request - State: closed - Opened by simonbray almost 2 years ago - 3 comments

#1 - OpenDUck improvements

Issue - State: open - Opened by simonbray almost 2 years ago - 4 comments