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uw-ipd
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tmol
TMol
Apache License 2.0
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Constraints
#305
jflat06
opened
1 month ago
0
Fix a handful of issues for numpy2.0
#304
aleaverfay
closed
1 month ago
1
version 2.0.0 of numpy privatizes numpy.lib.function_base
#303
aleaverfay
closed
1 month ago
1
Activate the missing `ref` energy in the beta2016_score_function
#302
aleaverfay
closed
1 month ago
1
Return dictionary instead of tuple from canonical_form_from_pose_stack
#301
aleaverfay
closed
1 month ago
1
Aleaverfay/update moderngpu to trunk head, revision d8cf03d
#300
aleaverfay
closed
1 month ago
1
Aleaverfay/kinforest from stencil
#299
aleaverfay
opened
2 months ago
0
RF2 Integration
#298
jflat06
opened
4 months ago
0
Dimaio/remove old scoreterms
#297
fdimaio
closed
4 months ago
1
Documentation - Wiki
#296
jflat06
opened
4 months ago
0
Torsion space optimization (WIP)
#295
fdimaio
opened
4 months ago
0
Dimaio/remove old scoreterms
#294
fdimaio
closed
4 months ago
6
Dimaio/minimizer perf
#293
fdimaio
closed
4 months ago
1
Update dev setup following #290
#292
fdimaio
closed
4 months ago
1
RF2 Integration
#291
jflat06
closed
4 months ago
1
bump python/torch and update packaging (#288)
#290
aleaverfay
closed
5 months ago
2
Add validate_args decorators to API functions in tmol.io
#289
aleaverfay
closed
5 months ago
2
bump python/torch and update packaging
#288
kleinhenz
closed
6 months ago
0
Dimaio/singularity test server
#287
fdimaio
closed
7 months ago
4
Adding block pair energy terms.
#286
jflat06
closed
5 months ago
2
Fix disulfide term's handling of placeholder residues (i.e. block type == -1)
#285
aleaverfay
closed
8 months ago
1
Elec Block Pair Scoring
#284
jflat06
closed
5 months ago
2
cart-bonded w/ base_name
#283
aleaverfay
opened
10 months ago
0
Remove old scoring code
#282
fdimaio
closed
4 months ago
11
Aleaverfay/canonical ordering from chemdb
#281
aleaverfay
closed
7 months ago
1
Updates to support numpy 1.24 and newer
#280
fdimaio
closed
10 months ago
1
Aleaverfay/create atom index mapping b/w PoseStack and CanonicalForm
#279
aleaverfay
closed
10 months ago
1
Fix an arg error in the ref annotate test.
#278
jflat06
closed
10 months ago
0
Fix missing arg error in dunbrack test.
#277
jflat06
closed
10 months ago
0
Jflat06/fix dun test
#276
jflat06
closed
10 months ago
1
Aleaverfay/pose stack to canonical form
#275
aleaverfay
closed
10 months ago
2
Aleaverfay/fast cpu apsp
#274
aleaverfay
closed
10 months ago
1
OOF. Out of bounds read in APSP. :pray: Karolis
#273
aleaverfay
closed
11 months ago
1
Ref Energy Term
#272
jflat06
closed
10 months ago
1
Fix error in name3 of patched residues
#271
fdimaio
closed
11 months ago
1
Res-centric dunbrack
#270
jflat06
closed
10 months ago
2
Dimaio/bb dep omega
#269
fdimaio
closed
11 months ago
2
Aleaverfay/fix dun score termini
#268
aleaverfay
closed
10 months ago
2
Fix bug in unresolved atom id resolution
#267
aleaverfay
closed
1 year ago
3
Fix an out-of-bounds read in LKBall
#266
aleaverfay
closed
1 year ago
0
Fix score function factory behavior for hbonds
#265
aleaverfay
closed
1 year ago
1
Dimaio/block pair scoring
#264
fdimaio
closed
4 months ago
5
Fix out-of-bounds bug in omega that produces NaNs in jagged PosesStacks
#263
aleaverfay
closed
1 year ago
1
Fix bug with strides of 0 for non-Scalar enable_tensor_views of tensors
#262
aleaverfay
closed
1 year ago
2
Dimaio/patching
#261
fdimaio
closed
1 year ago
4
Residue centric cartbonded
#260
jflat06
closed
11 months ago
8
Fix pip installs
#259
fdimaio
closed
1 year ago
4
small bugfix for bond graph traversal
#258
fdimaio
closed
1 year ago
1
Aleaverfay/pose building interface
#257
aleaverfay
closed
10 months ago
2
Aleaverfay/py3.9 torch1.11
#256
aleaverfay
closed
1 year ago
4
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