rose-stl-lab/limo issues and pull requests

#23 - About the sampling process

Issue - State: closed - Opened by tszslovewanpu 6 months ago - 5 comments

#22 - About the Substructure-constrained logP Extremization task

Issue - State: closed - Opened by tszslovewanpu 8 months ago - 2 comments

#21 - About the metric

Issue - State: closed - Opened by tszslovewanpu 9 months ago - 7 comments

#20 - About substructures

Issue - State: closed - Opened by tszslovewanpu 10 months ago - 2 comments

#19 - About Inference

Issue - State: closed - Opened by tszslovewanpu 10 months ago - 4 comments

#18 - About Reverse Optimization

Issue - State: closed - Opened by tszslovewanpu 12 months ago - 4 comments

#17 - About property computation

Issue - State: closed - Opened by tszslovewanpu 12 months ago - 2 comments

#16 - Docking Scores for ACAA1 and ESR1

Issue - State: closed - Opened by mikelee-dev over 1 year ago - 2 comments

#15 - Hyperparameter Optimization for Property Predictors

Issue - State: closed - Opened by mikelee-dev over 1 year ago - 2 comments

#14 - table1&2

Issue - State: closed - Opened by zhanghan1234 over 1 year ago - 2 comments

#13 - Why is the data presented in the code I run different from what is presented in the paper. Could you help me take a look

Issue - State: closed - Opened by zhanghan1234 over 1 year ago - 3 comments

#12 - Output of docking results

Issue - State: closed - Opened by mikelee-dev almost 2 years ago - 2 comments

#11 - PyTorch Lightning Version

Issue - State: closed - Opened by mikelee-dev almost 2 years ago - 1 comment

#10 - Substructure Optimisation: Mols don't maintain substructure

Issue - State: closed - Opened by MarieOestreich almost 2 years ago - 1 comment

#9 - Smiles for Substructure-constrained logP

Issue - State: closed - Opened by merdivane about 2 years ago - 2 comments

#8 - Similarity-constrained Penalized logP Maximization

Issue - State: closed - Opened by VincentH23 over 2 years ago - 10 comments

#7 - Problem with binding_affinity optimization

Issue - State: closed - Opened by VincentH23 over 2 years ago - 17 comments

#6 - Substructure-constrained logP Extremization & logP Targeting

Issue - State: closed - Opened by TryLittleHarder over 2 years ago - 5 comments

#5 - Script to reproduce Table 1&2

Issue - State: closed - Opened by mxc19912008 over 2 years ago - 1 comment

#4 - The code runs very slowly after this point “subprocess.run(f'{autodock} -M {protein_file} -s 0 -L ligands/0/ligand0.pdbqt -N outs/ligand0', shell=True, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL)”

Issue - State: closed - Opened by renyongqi529 over 2 years ago - 1 comment

#3 - _pickle.UnpicklingError: invalid load key, 'v'.

Issue - State: closed - Opened by nghiencuuthuoc over 2 years ago - 3 comments

#2 - Generate qed.pt file or binding_affinity.pt file

Issue - State: closed - Opened by KeithTab over 2 years ago - 3 comments

#1 - Generating new binding_affinity.pt files

Issue - State: closed - Opened by slochower over 2 years ago - 1 comment

Ecosyste.ms: Issues

GitHub / rose-stl-lab/limo issues and pull requests