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gnina
/
libmolgrid
Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
https://gnina.github.io/libmolgrid/
Apache License 2.0
137
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add length and DDP support to MolIterDataset
#123
drewnutt
closed
1 month ago
1
MolDataset -> MolMapDataset and MolIterDataset
#122
drewnutt
closed
1 month ago
0
Updated MolDataset
#121
drewnutt
closed
2 months ago
0
Specifying grid centers for all Examples in a batch
#120
jacobdurrant
closed
3 months ago
2
Saving in-memory cache to disk
#119
jacobdurrant
closed
3 months ago
8
How can I visualize my voxel grid
#118
drorhunvural
closed
7 months ago
1
Simple example of multi-atom molecule to density to molecule
#117
GregorySchwing
closed
10 months ago
4
General Question about AtomTyping
#116
GregorySchwing
closed
10 months ago
2
SystemError importing molgrid
#115
nbruciaferri
closed
10 months ago
3
Issue when install libmolgrid from source
#114
JonasLi-19
closed
1 year ago
9
example code in libmolgrid github
#113
croshong
opened
1 year ago
4
Bump nokogiri from 1.13.7 to 1.14.3 in /docs
#112
dependabot[bot]
opened
1 year ago
1
libmolgrid install error
#111
croshong
opened
1 year ago
1
.
#110
ckami12138
closed
1 year ago
0
Taking care of each region when creating a gninatype
#109
drorhunvural
opened
1 year ago
1
libmolgrid install in python2
#108
croshong
closed
1 year ago
1
data_root error while defining ExampleProvider
#107
drorhunvural
opened
1 year ago
3
Is there a relationship between dataset structure and ExampleProvider
#106
drorhunvural
closed
1 year ago
5
The ExampleProvider populate part is not working properly.
#105
drorhunvural
closed
1 year ago
7
Attempting compilation for unknown architectures
#104
chedatomasz
closed
1 year ago
1
Bump nokogiri from 1.13.7 to 1.14.1 in /docs
#103
dependabot[bot]
closed
1 year ago
2
Bump activesupport from 6.0.4 to 6.0.6.1 in /docs
#102
dependabot[bot]
closed
1 year ago
0
libmolgrid issues about stratifying receptors
#101
YanjingLiLi
opened
1 year ago
1
libmolgrid issue
#100
amarye
opened
1 year ago
4
Libmolgrid does not provide consistent batching
#99
francoep
closed
1 year ago
2
Conda forge package
#98
hadim
closed
1 year ago
2
Bump nokogiri from 1.13.7 to 1.13.9 in /docs
#97
dependabot[bot]
closed
1 year ago
2
File Format Question
#96
drorhunvural
closed
1 year ago
2
missing cuda know drivers to
#95
EricDeveaud
opened
1 year ago
0
arm64 architecture support
#94
czabriskie
closed
2 years ago
1
Pip Installation Error
#93
drorhunvural
closed
2 years ago
1
Bump nokogiri from 1.13.4 to 1.13.7 in /docs
#92
dependabot[bot]
closed
2 years ago
0
Bump tzinfo from 1.2.9 to 1.2.10 in /docs
#91
dependabot[bot]
closed
2 years ago
0
Cannot pip install
#90
emarsh25
closed
2 years ago
3
Bump nokogiri from 1.13.4 to 1.13.6 in /docs
#89
dependabot[bot]
closed
2 years ago
2
Bump nokogiri from 1.12.5 to 1.13.4 in /docs
#88
dependabot[bot]
closed
2 years ago
0
Error in pytest
#87
lh12565
opened
2 years ago
5
Bump nokogiri from 1.12.5 to 1.13.3 in /docs
#86
dependabot[bot]
closed
2 years ago
2
Installation
#85
kadiliissaar
closed
2 years ago
11
cannot install from source (make error)
#84
sll513
opened
2 years ago
6
CUDA error
#83
JIBSN
opened
2 years ago
2
Is there any plan of making an OpenCL accelerated version for non-CUDA users?
#82
CoryKornowicz
opened
2 years ago
1
make error
#81
hanshangjin
opened
2 years ago
3
can I get point clouds?
#80
likun1212
opened
2 years ago
1
process froze when calling next_batch
#79
yuanqidu
opened
2 years ago
7
Consistency of Voxels from PDB format versus gninatypes
#78
JoshuaMeyers
closed
2 years ago
6
Iterating over ExampleDataset
#77
JoshuaMeyers
closed
2 years ago
1
Protein only
#76
JoshuaMeyers
closed
2 years ago
4
Operating on pairs of inputs
#75
JoshuaMeyers
closed
2 years ago
3
cmake error
#74
HBioquant
opened
2 years ago
1
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