gnina libmolgrid issues

gnina / libmolgrid

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

https://gnina.github.io/libmolgrid/

Apache License 2.0

144 stars 48 forks source link

issues

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Memory leak using CoordinateSet init with OBMol

#73 bbaillif closed 3 years ago
2
how to make the grid density much sharper?

#72 yangxiufengsia closed 3 years ago
2
Bump nokogiri from 1.12.3 to 1.12.5 in /docs

#71 dependabot[bot] closed 3 years ago
0
Imports fail in "Grid single molecule" tutorial

#70 mgarort closed 3 years ago
3
How to voxelize a single .pdb file?

#69 mangalp closed 3 years ago
2
Is it possible to know the set of examples next_batch extracts?

#68 shikhar2333 closed 3 years ago
4
atom type values higher than 1 when resolution is 1

#67 mgm-14392 closed 3 years ago
3
"CUDA Error: invalid argument" when use molgrid.GridMaker in multi-GPU setting

#66 KuNyaa closed 3 years ago
4
RDKit failures if molgrid is imported first

#65 RMeli opened 3 years ago
5
Behavior for only ligands in types file and ExampleProvider

#64 mgm-14392 closed 3 years ago
2
MolDataset Test Fixes and Collate Function

#63 drewnutt closed 3 years ago
0
Segmentation fault with CoordinateSet in Python

#62 RMeli opened 3 years ago
7
Missing attribute __version__

#61 RMeli closed 3 years ago
1
Does libmolgrid allows pytorch distribtued data parallel?

#60 yangxiufengsia closed 3 years ago
20
Fail to import the MolDataset

#59 wenxianxian closed 3 years ago
4
libmolgrid fails at make

#58 mercadde closed 3 years ago
1
Grids are not centered when dimension is not divisible by resolution

#57 mattragoza opened 3 years ago
0
What is the input format?

#56 mgarort closed 3 years ago
4
Question about atom_typer.cpp

#55 alwinbucher closed 3 years ago
1
MolDataset fixes

#54 drewnutt closed 3 years ago
1
fixed keyword args errors with ExampleDataset

#53 drewnutt closed 3 years ago
0
Cleaned up MolDataset

#52 drewnutt closed 3 years ago
0
visualization of grid density of protein-ligand

#51 yangxiufengsia closed 3 years ago
13
does libmolgrid automatically center the grid around ligand?

#50 yangxiufengsia closed 3 years ago
1
PyTest confitest file

#49 RMeli closed 4 years ago
0
what is the input format for ligand only

#48 yangxiufengsia closed 4 years ago
2
Question: access or enforce grid center in Gridmaker forward()

#47 jpjanet closed 4 years ago
1
Memory leak using cache_structs

#46 jscant closed 4 years ago
2
Memory leak when using cache_mols

#45 jscant closed 4 years ago
1
Using GninaVectorTyper creates 'NaN' values

#44 drewnutt closed 4 years ago
1
Forces CUDA Device 0

#43 drewnutt closed 3 years ago
4
conda obabel and molgrid

#42 msultan closed 4 years ago
1
duplicate_poses was never being updated according to the settings

#41 Jsunseri closed 4 years ago
0
problem with type conversion?

#40 dkoes closed 3 years ago
2
backward_grad() to help with backprop from atomic gradient loss

#39 RishalAggarwal closed 4 years ago
0
1-cossim() loss on atom gradients

#38 RishalAggarwal closed 4 years ago
0
Troubles compiling libmolgrid

#37 wquc closed 4 years ago
6
backward_grad() for higher order grid gradients

#36 RishalAggarwal closed 4 years ago
0
Bump nokogiri from 1.10.4 to 1.10.9 in /docs

#35 dependabot[bot] closed 3 years ago
1
cmake error

#34 hnljq closed 3 years ago
3
Question about center of the grid

#33 koshkabb closed 4 years ago
3
Segmentation fault

#32 koshkabb closed 4 years ago
17
libmolgrid on OS X?

#31 koshkabb closed 4 years ago
2
update docs

#30 Jsunseri closed 4 years ago
0
Can't use ExempleProvider.populate()

#29 mpds closed 4 years ago
16
update docs to refer to ExampleProviderSettings from ExampleProvider

#28 Jsunseri closed 4 years ago
0
more python constructor info, emphasize that documentation of setting…

#27 Jsunseri closed 4 years ago
0
remove unused initialized variable

#26 Jsunseri closed 4 years ago
0
type_size -> num_types in README

#25 Jsunseri closed 4 years ago
0
use num_types instead of type_size

#24 Jsunseri closed 4 years ago
0

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