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schrodinger
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coordgenlibs
Schrodinger-developed 2D Coordinate Generation
BSD 3-Clause "New" or "Revised" License
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feature request: export version to header
#128
e-kwsm
opened
10 months ago
0
build: use `PROJECT_VERSION` and install `coordgen-config-version.cmake`
#127
e-kwsm
opened
10 months ago
0
Bump Azure CI Mac image to macos-11
#126
ricrogz
closed
2 weeks ago
0
Fix some set but unused variables
#125
d-b-w
closed
1 year ago
0
NaN coordinates crash coordgen
#124
bjonnh-work
opened
1 year ago
0
Code ank2829 issue51
#123
CodeAnk2829
opened
1 year ago
4
Is there any way to leverage 3D coordinates?
#122
shubbey
opened
1 year ago
0
Fix some leaks
#121
ricrogz
closed
1 year ago
2
How do we properly convey chirality & stereochemistry?
#120
shubbey
opened
1 year ago
10
Drop some set but unused variables.
#119
ricrogz
closed
1 year ago
0
Really slow performance with some macrocycles
#118
bjonnh-work
opened
1 year ago
8
Add missing dependencies for test_coordgen
#117
jyhpsycho
opened
2 years ago
1
Failed to build test_coordgen on static mode
#116
jyhpsycho
opened
2 years ago
1
Error in GLIBC
#115
lh12565
opened
2 years ago
0
Update CI builds
#114
ricrogz
closed
2 years ago
0
Update cmake exports files location
#113
ricrogz
closed
2 years ago
0
Enforce 80 character line limit in README
#112
christopheryoung
closed
2 years ago
0
How to contribute in your repository
#111
Vaibhav260
closed
2 years ago
1
Poor result for constrained coord generation in rapamycin derivative.
#110
DavidACosgrove
opened
2 years ago
1
Coordinates for molecule are all NaN
#109
greglandrum
opened
2 years ago
0
Refactor clockwiseOrderedNeighbors() to avoid NaN SEGV from #106
#108
d-b-w
closed
2 years ago
0
Fixes #106
#107
greglandrum
closed
2 years ago
4
Segfault within coordgen for molecule
#106
greglandrum
opened
2 years ago
0
Run clang-tidy
#105
e-kwsm
closed
2 years ago
1
errors using v3.0.0 with the RDKit master
#104
greglandrum
closed
2 years ago
3
Bump Azure Ubuntu img to 18.04 LTS
#103
ricrogz
closed
3 years ago
0
rdCoordGen.AddCoords returning empty conformer for large system
#102
jasondbiggs
opened
3 years ago
2
add template for norbornane
#101
ZontaNicola
closed
7 months ago
3
error: unused function 'getTempFileProjDir' [-Werror,-Wunused-function]
#100
yurivict
closed
3 years ago
4
Fix strategy for searching conformations in bridged ring systems
#99
d-b-w
opened
3 years ago
0
Fix various molecule's renderings
#98
ZontaNicola
closed
3 years ago
1
Distorted depiction
#97
ptosco
opened
3 years ago
9
Allow two penalties to be used in getCurrentPenalty
#96
rachelnwalker
closed
3 years ago
0
Stop force field minimization when energy improvement slows down
#95
rachelnwalker
closed
3 years ago
2
Write energy and coordinates to file to track force field minimization
#94
rachelnwalker
closed
3 years ago
2
CRDGEN-255: Do not allow constrained fragments to flip
#93
rachelnwalker
closed
3 years ago
2
CRDGEN-272
#92
ZontaNicola
closed
3 years ago
3
Do not allow the minimizer to flip constrained fragments
#91
ptosco
closed
3 years ago
5
Address recent performance regression
#90
d-b-w
closed
3 years ago
0
Fix linux build with older GCC (6.4.0)
#89
ricrogz
closed
3 years ago
0
Remove support for appveyor builds
#88
d-b-w
closed
3 years ago
0
CRDGEN-270
#87
ZontaNicola
closed
3 years ago
2
Add a trivial SMILES-like parser to aid with writing unit tests
#86
d-b-w
closed
3 years ago
0
Moved a couple tests from mmshare to test_coordgen.cpp
#85
rachelnwalker
closed
3 years ago
0
SHARED-7356: Reduce the scope of the public interface to coordgen
#84
rachelnwalker
closed
3 years ago
6
Bad coordinates for some very ring-y structures
#83
d-b-w
opened
3 years ago
0
Minor header cleanup, make warnings=error the default.
#82
d-b-w
closed
3 years ago
1
better shape of rings after minimization - CRDGEN-260
#81
ZontaNicola
closed
3 years ago
5
COORDGEN-262
#80
ZontaNicola
closed
3 years ago
6
Add visibility attribute to import declaration
#79
ricrogz
closed
3 years ago
0
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