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molecule-generator-collection
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ChemTSv2
Refined and extended version of ChemTS
https://molecule-generator-collection.github.io/ChemTSv2
MIT License
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Add support for vina to prolif interaction reward
#45
tyszw
closed
2 months ago
1
Add a reward example using ProLIF.
#44
tyszw
closed
3 months ago
1
QSAR predictive model does not work
#43
Fishundergraduate
closed
5 months ago
3
Implemented a function to calculate strain energy
#42
toitataiyo
closed
5 months ago
0
add for workflow files
#41
s-njm
closed
6 months ago
0
Implemented a function to calculate strain energy
#40
toitataiyo
closed
5 months ago
0
Support ARM architecture
#39
sishida21
opened
7 months ago
0
Implemented a function to calculate RMSD
#38
toitataiyo
closed
7 months ago
1
feat: add reward file thinking structure rmsd
#37
toitataiyo
closed
7 months ago
0
fix: Remove no-deps option from pip install to ensure dependencies are installed
#36
tomoish
closed
7 months ago
1
ModuleNotFoundError for TensorFlow in Docker container
#35
tomoish
closed
7 months ago
5
Support Pytorch implementation
#34
sishida21
opened
11 months ago
0
Switch to use poetry instead of setup.py
#33
sishida21
closed
11 months ago
0
Python version upgrade
#32
sishida21
closed
1 year ago
1
Add support for specifying random seed
#31
tyszw
closed
1 year ago
2
Refactoring in dscore_reward.py
#30
tyszw
closed
1 year ago
0
Refactoring in dscore_reward.py
#29
tyszw
closed
1 year ago
0
Add support for restart function in `chemtsv2-mp`
#28
sishida21
closed
1 year ago
0
Added Vina_use_appropriate_ligand3d
#27
sts-isobe
closed
1 year ago
3
Good software package, excuse me, how to obtain the rdkit: 2021.03.5
#26
2455574606
closed
1 year ago
5
This is my mistake.
#25
Kaichi-Irie
closed
1 year ago
0
Question regarding Hashimoto Filter
#24
eereenah-fast
closed
1 year ago
2
memory errorが起きてしまう
#23
63492harada
closed
1 year ago
1
refactor: make sure to avoid errors when valid_mol_list is an empty l…
#22
sishida21
closed
2 years ago
0
Merge MPChemTS
#21
sishida21
closed
2 years ago
0
Fix #19
#20
sishida21
closed
2 years ago
0
Discrepancy between compounds and reward values in some case
#19
sishida21
closed
2 years ago
0
Update for Dscore reward
#18
tyszw
closed
2 years ago
0
feat: add support for save best docking pose
#17
biao-ma
closed
2 years ago
1
Dev
#16
inter-info-lab
closed
2 years ago
0
Dev
#15
inter-info-lab
closed
2 years ago
0
Add gaussian reward
#14
inter-info-lab
closed
2 years ago
0
fix: corrected the select bug for best inter score
#13
biao-ma
closed
2 years ago
0
fix the bug for select the best inter score
#12
biao-ma
closed
2 years ago
1
Create abstract class for reward and simulation functions
#11
sishida21
closed
1 year ago
0
feat: add support for a flush function
#10
sishida21
closed
2 years ago
0
Make function and variable names more understandable
#9
sishida21
closed
1 year ago
0
Optimization loop failed: Cancelled: Operation was cancelled
#8
sishida21
closed
1 year ago
0
Use the stateful RNN instead of the stateless one
#7
sishida21
closed
2 years ago
0
Update objective functions in dscore_reward.py
#6
tyszw
closed
2 years ago
1
Add description for scaling functions
#5
sishida21
closed
3 years ago
2
長時間計算した際に最終出力でエラーがでる時がある
#4
sishida21
closed
3 years ago
3
シングルTargetタンパク質に対するrDockの評価関数追加
#3
biao-ma
closed
2 years ago
2
dscoreの報酬関数への設定に対応しました。
#2
tyszw
closed
3 years ago
1
dscoreの報酬関数への設定に対応しました。
#1
tyszw
closed
3 years ago
1