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An "accurate and reliable" RDKitConverter
#3044 opened Nov 25, 2020 by cbouy • Review required 2 of 4
3
Adds basic GH Actions CI workflow
#3040 opened Nov 23, 2020 by IAlibay • Approved 4 of 4
1
43
Fixes RMSF docstring (Issue #2806)
#3033 opened Nov 19, 2020 by IAlibay • Changes requested 2 of 2
1
2
MAINT, CI: Azure add Python 3.9 Win
Continuous Integration maintainability
#3027 opened Nov 11, 2020 by tylerjereddy • Review required
2
Fix for h5py 3.0
#3025 opened Nov 9, 2020 by yuxuanzhuang • Review required 1 of 4
1
6
Removed missing rdf_s package from analysis `__all__` list
#3013 opened Oct 27, 2020 by PicoCentauri • Review required
7
Optimized and refactored common compound code.
Component-Core performance refactoring
#3005 opened Oct 23, 2020 by mnmelo • Draft 3 of 4
1
3
Temporarily disable nsgrid (Issue #2930)
#3004 opened Oct 23, 2020 by IAlibay • Approved 4 of 4
@IAlibay
27
compile Cython extensions with Cython >= 3.0
#2989 opened Oct 16, 2020 by orbeckst • Review required 1 of 4
1
4
Implements compact wrapping and nojump, and updates associated transforms.
PBC enhancement
#2982 opened Oct 13, 2020 by mnmelo • Review required 2 of 4
6
Limit numpy thread usage for `Transformation` classes
#2950 opened Sep 19, 2020 by yuxuanzhuang • Changes requested 4 of 4
1
52
Improving the RDKitConverter caching system
#2942 opened Sep 13, 2020 by cbouy • Changes requested 2 of 4
24
WIP: Capped distance fix
Priority-Critical
#2937 opened Sep 7, 2020 by richardjgowers • Changes requested 0 of 4
1
30
Removing type guessing (Issue #2918)
#2931 opened Sep 2, 2020 by IAlibay • Draft 0 of 4
1
Add arbitrary TopologyAttr selection
#2927 opened Sep 1, 2020 by lilyminium • Changes requested 4 of 4
2
63
Aromaticity and Gasteiger charges guessers
GSoC
#2926 opened Aug 31, 2020 by cbouy • Changes requested 1 of 4
@IAlibay
9
Converter for OpenMM
Component-Converters Component-Readers Component-Topology enhancement
#2917 opened Aug 25, 2020 by ahy3nz • Changes requested 4 of 4
1
31
deprecate hydrogen bond analysis in water bridge analysis
#2913 opened Aug 18, 2020 by xiki-tempula • Changes requested 2 of 4
32
RDKit Descriptors and fingerprints wrapper
GSoC
#2912 opened Aug 17, 2020 by cbouy • Changes requested 1 of 4
@richardjgowers @fiona-naughton @IAlibay
36
Wrap RDKit drawing code for AtomGroups
GSoC
#2900 opened Aug 11, 2020 by cbouy • Draft 2 of 4
@richardjgowers @fiona-naughton @IAlibay
6
Converters API
GSoC
#2882 opened Jul 30, 2020 by cbouy • Draft 1 of 4
1
@orbeckst @jbarnoud
@fiona-naughton @IAlibay @lilyminium
9
adding H5MD-format writer
NSF REU
#2869 opened Jul 24, 2020 by edisj • Draft 1 of 4
1
@orbeckst
8
Numpy 1.19
Continuous Integration
#2861 opened Jul 20, 2020 by IAlibay • Draft 0 of 4
4
renamed 'pbc' kwarg to 'wrap' for Group methods
#2857 opened Jul 19, 2020 by richardjgowers • Changes requested 0 of 4
@orbeckst
10
Refactor LeafletFinder and add new methods
#2844 opened Jul 13, 2020 by lilyminium • Draft 4 of 4
1
4
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