schrodinger coordgenlibs issues

schrodinger / coordgenlibs

Schrodinger-developed 2D Coordinate Generation

BSD 3-Clause "New" or "Revised" License

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issues

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Undefined Reference in Libcoordgen

#78 SiverJohn opened 3 years ago
0
add flag to not turn bonds to metals into zobs

#77 ZontaNicola closed 4 years ago
2
add EXPORT_COORDGEN to CoordgenFragmenter class

#76 greglandrum closed 4 years ago
2
convenience functions for PPI

#75 ZontaNicola closed 4 years ago
7
Include GNUInstallDirs in CMake file

#74 ricrogz closed 4 years ago
0
Adds an approximate timeout to coordgen

#73 d-b-w closed 3 years ago
2
Reduce number of copies of some vectors

#72 d-b-w closed 4 years ago
1
Add umlaut to Schrödinger in README

#71 d-b-w closed 4 years ago
0
Avoid traceback with no bonds in a structure.

#70 d-b-w closed 4 years ago
0
Don't use hard-coded installation directories

#69 Peter-Levine closed 4 years ago
0
Update for latest clang-format settings.

#68 d-b-w closed 4 years ago
0
Remove foreach, which was defined in a header.

#67 d-b-w closed 4 years ago
0
Update CI pipelines

#66 ricrogz closed 4 years ago
1
Add dependency list to coordgen

#65 d-b-w closed 4 years ago
1
Please improve the mechanism for looking for a templates.mae file

#64 yurivict opened 4 years ago
7
Fix build with maeparser

#63 antonio-rojas closed 4 years ago
1
Avoid `using namespace` in header

#62 e-kwsm closed 4 years ago
1
Merge nic's commits from CRDGEN-250 test that wedges are properly cleared when assigning new ones

#61 d-b-w closed 4 years ago
0
Master nic

#60 d-b-w closed 4 years ago
0
CRDGEN-250 test that wedges are properly cleared when assignign now ones

#59 ZontaNicola closed 4 years ago
2
Allow CoordGen to build as DLL on Windows in RDKit

#58 ptosco closed 4 years ago
3
Some problems identified while doing template-guided coordinate generation

#57 greglandrum opened 4 years ago
2
Inconsistent installation of headers

#56 d-b-w opened 4 years ago
0
Allow coordgen to run without maeparser.

#55 d-b-w closed 4 years ago
1
SKETCH-829

#54 ZontaNicola closed 4 years ago
2
Template testing

#53 d-b-w closed 4 years ago
2
Some coordgen templates don't match themselves

#52 d-b-w opened 4 years ago
2
sketcherMinimizer::clear() doesn't completely reset the object

#51 ricrogz opened 4 years ago
1
remove commonly called, unneeded sqrt calculation

#50 JarrettSJohnson closed 4 years ago
0
I ran clang-tidy to do some automated refactors

#49 d-b-w closed 4 years ago
0
Don't copy vector when not needed.

#48 d-b-w closed 4 years ago
0
remove chirality and pseudo-chirality (s_st_Chirality and s_st_AtomNumChirality) tags

#47 greglandrum closed 4 years ago
1
remove chirality and pseudo-chirality (_S_, _R_, _ANS_, and _ANR_) tags

#46 greglandrum closed 4 years ago
3
Fixes #44

#45 ricrogz closed 4 years ago
1
Norbornane not rendering with a template

#44 greglandrum opened 4 years ago
10
Allow static builds

#43 ricrogz closed 4 years ago
0
Some (mostly automated) fixes to readability in coordgenlibs

#42 d-b-w closed 4 years ago
2
Improve maeparser dependency handling

#41 ricrogz closed 5 years ago
1
Add yaml files for Azure pipelines CI

#40 ricrogz closed 5 years ago
0
Coordgen is slower than RDKit's native 2d coordinate generation

#39 d-b-w opened 5 years ago
6
Speed up coordgen, especially for very slow molecules

#38 d-b-w closed 5 years ago
4
1.3.1 fails to configure with maeparser-1.2.1

#37 yurivict opened 5 years ago
6
Reduce number of arguments passed by value

#36 ricrogz closed 5 years ago
3
Setup test infrastructure and add a simple test

#35 ricrogz closed 5 years ago
0
Remove "sudo:false" and automated apt workaround

#34 ricrogz closed 5 years ago
1
Update Travis CI builds

#33 ricrogz closed 5 years ago
1
avoid setting bonds info when reading in atom stereochemistry

#32 ZontaNicola closed 5 years ago
6
Please provide cmake files for build support

#31 mbanck closed 5 years ago
2
Update version to 1.3

#30 d-b-w closed 5 years ago
0
Reduce compiler warnings

#29 ricrogz closed 5 years ago
1

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