molecule-generator-collection/ChemTSv2 issues and pull requests

#45 - Add support for vina to prolif interaction reward

Pull Request - State: closed - Opened by tyszw 2 months ago - 1 comment

#44 - Add a reward example using ProLIF.

Pull Request - State: closed - Opened by tyszw 3 months ago - 1 comment

#43 - QSAR predictive model does not work

Issue - State: closed - Opened by Fishundergraduate 5 months ago - 3 comments
Labels: bug

#42 - Implemented a function to calculate strain energy

Pull Request - State: closed - Opened by toitataiyo 5 months ago

#41 - add for workflow files

Pull Request - State: closed - Opened by s-njm 6 months ago

#40 - Implemented a function to calculate strain energy

Pull Request - State: closed - Opened by toitataiyo 6 months ago

#39 - Support ARM architecture

Issue - State: open - Opened by sishida21 7 months ago

#38 - Implemented a function to calculate RMSD

Pull Request - State: closed - Opened by toitataiyo 7 months ago - 1 comment

#37 - feat: add reward file thinking structure rmsd

Pull Request - State: closed - Opened by toitataiyo 7 months ago

#36 - fix: Remove no-deps option from pip install to ensure dependencies are installed

Pull Request - State: closed - Opened by tomoish 7 months ago - 1 comment

#35 - ModuleNotFoundError for TensorFlow in Docker container

Issue - State: closed - Opened by tomoish 7 months ago - 5 comments
Labels: bug

#34 - Support Pytorch implementation

Issue - State: open - Opened by sishida21 11 months ago

#33 - Switch to use poetry instead of setup.py

Pull Request - State: closed - Opened by sishida21 11 months ago

#32 - Python version upgrade

Issue - State: closed - Opened by sishida21 12 months ago - 1 comment
Labels: enhancement

#31 - Add support for specifying random seed

Pull Request - State: closed - Opened by tyszw over 1 year ago - 2 comments

#30 - Refactoring in dscore_reward.py

Pull Request - State: closed - Opened by tyszw over 1 year ago

#29 - Refactoring in dscore_reward.py

Pull Request - State: closed - Opened by tyszw over 1 year ago

#28 - Add support for restart function in `chemtsv2-mp`

Pull Request - State: closed - Opened by sishida21 over 1 year ago

#27 - Added Vina_use_appropriate_ligand3d

Pull Request - State: closed - Opened by sts-isobe over 1 year ago - 3 comments

#26 - Good software package, excuse me, how to obtain the rdkit: 2021.03.5

Issue - State: closed - Opened by 2455574606 over 1 year ago - 5 comments

#25 - This is my mistake.

Issue - State: closed - Opened by Kaichi-Irie over 1 year ago
Labels: enhancement

#24 - Question regarding Hashimoto Filter

Issue - State: closed - Opened by eereenah-fast over 1 year ago - 2 comments

#23 - memory errorが起きてしまう

Issue - State: closed - Opened by 63492harada almost 2 years ago - 1 comment
Labels: bug

#22 - refactor: make sure to avoid errors when valid_mol_list is an empty l…

Pull Request - State: closed - Opened by sishida21 about 2 years ago

#21 - Merge MPChemTS

Pull Request - State: closed - Opened by sishida21 about 2 years ago

#20 - Fix #19

Pull Request - State: closed - Opened by sishida21 over 2 years ago

#19 - Discrepancy between compounds and reward values in some case

Issue - State: closed - Opened by sishida21 over 2 years ago
Labels: bug

#18 - Update for Dscore reward

Pull Request - State: closed - Opened by tyszw over 2 years ago

#17 - feat: add support for save best docking pose

Pull Request - State: closed - Opened by biao-ma over 2 years ago - 1 comment

#16 - Dev

Pull Request - State: closed - Opened by inter-info-lab over 2 years ago

#15 - Dev

Pull Request - State: closed - Opened by inter-info-lab over 2 years ago

#14 - Add gaussian reward

Pull Request - State: closed - Opened by inter-info-lab over 2 years ago

#13 - fix: corrected the select bug for best inter score

Pull Request - State: closed - Opened by biao-ma over 2 years ago

#12 - fix the bug for select the best inter score

Pull Request - State: closed - Opened by biao-ma over 2 years ago - 1 comment

#11 - Create abstract class for reward and simulation functions

Issue - State: closed - Opened by sishida21 almost 3 years ago
Labels: enhancement

#10 - feat: add support for a flush function

Pull Request - State: closed - Opened by sishida21 almost 3 years ago

#9 - Make function and variable names more understandable

Issue - State: closed - Opened by sishida21 almost 3 years ago
Labels: enhancement

#8 - Optimization loop failed: Cancelled: Operation was cancelled

Issue - State: closed - Opened by sishida21 almost 3 years ago

#7 - Use the stateful RNN instead of the stateless one

Pull Request - State: closed - Opened by sishida21 almost 3 years ago

#6 - Update objective functions in dscore_reward.py

Pull Request - State: closed - Opened by tyszw almost 3 years ago - 1 comment

#5 - Add description for scaling functions

Issue - State: closed - Opened by sishida21 about 3 years ago - 2 comments
Labels: documentation

#4 - 長時間計算した際に最終出力でエラーがでる時がある

Issue - State: closed - Opened by sishida21 about 3 years ago - 3 comments
Labels: bug, help wanted

#3 - シングルTargetタンパク質に対するrDockの評価関数追加

Pull Request - State: closed - Opened by biao-ma about 3 years ago - 2 comments

#2 - dscoreの報酬関数への設定に対応しました。

Pull Request - State: closed - Opened by tyszw about 3 years ago - 1 comment

#1 - dscoreの報酬関数への設定に対応しました。

Pull Request - State: closed - Opened by tyszw about 3 years ago - 1 comment

GitHub / molecule-generator-collection/ChemTSv2 issues and pull requests