Block or Report
Block or report jeah-z
Contact GitHub support about this user’s behavior. Learn more about reporting abuse.
Report abuse-
-
PyAutoFEP Public
Forked from luancarvalhomartins/PyAutoFEPPyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
-
crem Public
Forked from DrrDom/cremCReM: chemically reasonable mutations framework
Jupyter Notebook BSD 3-Clause "New" or "Revised" License UpdatedJul 11, 2022 -
Learning-Computation-with-Chenggong Public
Forked from huichenggong/Learning-Computation-with-ChenggongJupyter Notebook UpdatedJul 4, 2022 -
Pocket2Mol Public
Forked from pengxingang/Pocket2MolPocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
Python MIT License UpdatedJun 9, 2022 -
Icolos Public
Forked from MolecularAI/IcolosIcolos: A workflow manager for structure based post-processing of de novo generated small molecules
Python Apache License 2.0 UpdatedMay 24, 2022 -
3D-Generative-SBDD Public
Forked from luost26/3D-Generative-SBDD💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
Python MIT License UpdatedMay 21, 2022 -
hgraph2graph Public
Forked from wengong-jin/hgraph2graphHierarchical Generation of Molecular Graphs using Structural Motifs
Python MIT License UpdatedApr 29, 2022 -
liGAN Public
Forked from mattragoza/LiGANDeep generative models of 3D grids for structure-based drug discovery
Python GNU General Public License v2.0 UpdatedApr 8, 2022 -
IFP-RNN Public
A molecule generative model used interaction fingerprint (docking pose) as constraints.
-
-
fep-benchmark-dataset Public
Forked from MCompChem/fep-benchmarkBenchmark set for relative free energy calculations.
MIT License UpdatedSep 6, 2021 -
-
TransVAE Public
Forked from oriondollar/TransVAEA Transformer Based VAE Architecture for De Novo Molecular Design
Jupyter Notebook MIT License UpdatedAug 27, 2021 -
REINVENT Public
Forked from MarcusOlivecrona/REINVENTMolecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
Python MIT License UpdatedJul 20, 2021 -
-
-
-
NMR-GCN Public
A code to predict atomic NMR chemical shift based GCN and QM calculation
-
-
Attention_Seq2seq-Translation Public
Forked from gabrielloye/Attention_Seq2seq-TranslationJupyter Notebook UpdatedJul 11, 2020 -
Awesome_AI_Aided_Drug_Design_Papers Public
Forked from chenxingqiang/Awesome_AI_Aided_Drug_Design_Papershttps://chenxingqiang.github.io/Awesome_AI_Aided_Drug_Design_Papers/
1 UpdatedMar 9, 2020 -
-
genetic-algorithm Public
Forked from ezstoltz/genetic-algorithmGenetic algorithm tutorial for Python
Jupyter Notebook UpdatedJul 17, 2018