Commits

Commits on Apr 15, 2020

Merge branch 'master' into fix/to_molecule
pckroon
committedApr 15, 2020
Merge pull request marrink-lab#247 from marrink-lab/fix_doc_build
pckroon
committedApr 15, 2020
Merge pull request marrink-lab#246 from fgrunewald/fix/ffinput-multiple-links
pckroon
committedApr 15, 2020

Commits on Apr 12, 2020

added test for to_molecule
fgrunewald
committedApr 12, 2020

Commits on Apr 10, 2020

Merge pull request marrink-lab#229 from marrink-lab/termini_patching
pckroon
committedApr 10, 2020

Commits on Apr 9, 2020

Merge branch 'master' into termini_patching
Tsjerk
committedApr 9, 2020
Address comments
pckroon
committedApr 9, 2020

Commits on Apr 7, 2020

Fix doc builds by moving attribute docs from class docstring to attr docstring
pckroon
committedApr 7, 2020
Fix doc build issue for map_parser
pckroon
committedApr 7, 2020
Fix ismags doc issues
pckroon
committedApr 7, 2020
Fix doc build failure
pckroon
committedApr 7, 2020
fix: number of links correct; some light linting
fgrunewald
committedApr 7, 2020
fix to ffinput
fgrunewald
committedApr 7, 2020
preserve meta when converting block to molecule
fgrunewald
committedApr 7, 2020

Commits on Mar 18, 2020

Commits on Mar 16, 2020

fix doc-string
fgrunewald
committedMar 16, 2020
change tests to not check against wildcards anymore
fgrunewald
committedMar 16, 2020
remove wildcard section as per discussion of PR marrink-lab#230
fgrunewald
committedMar 16, 2020
moves updating of blocks and links to finalize section as per discussion of PR marrink-lab#230
fgrunewald
committedMar 16, 2020
deal with issue no 2 of PR marrink-lab#230
fgrunewald
committedMar 16, 2020

Commits on Mar 12, 2020

adjust comment from PR marrink-lab#230
fgrunewald
committedMar 12, 2020
Merge branch 'master' into refactor/ff-parser
fgrunewald
committedMar 12, 2020

Commits on Mar 11, 2020

removed old read_ff
fgrunewald
committedMar 11, 2020

Commits on Feb 27, 2020

Add 'none' mutations option to remove PTMs
pckroon
committedFeb 27, 2020

Commits on Feb 26, 2020

Sorting was done on the old system object and not on the new canonicalized object that is actually returned and used everywhere (marrink-lab#231 )
mjtadema
committedFeb 26, 2020

Commits on Feb 10, 2020

Fix intermittently failing py35 tests
pckroon
committedFeb 10, 2020

Commits on Feb 9, 2020

Move the parsing infrastruture for ff files
jbarnoud
committedFeb 9, 2020

Commits on Feb 7, 2020

Docstring, fix Nter/Cter definition.
pckroon
committedFeb 7, 2020
Fix ordering of residues in molecule.iter_residues.
pckroon
committedFeb 7, 2020
Fix insertion code residue grouping
pckroon
committedFeb 7, 2020