Pinned Repositories
rdkit
The official sources for the RDKit library
calcpol
A simplified implementation of Effective Fragment Potential (EFP) is provided, considering only the electrostatic and induction terms. Significant mathematical assistance was obtained from https://github.com/ilyak/libefp.
genSmiles
Generate SMILES using RNN and VAE models. Additionally, two reinforcement learning methods are implemented.
tzyii's Repositories
tzyii/calcpol
A simplified implementation of Effective Fragment Potential (EFP) is provided, considering only the electrostatic and induction terms. Significant mathematical assistance was obtained from https://github.com/ilyak/libefp.
tzyii/genSmiles
Generate SMILES using RNN and VAE models. Additionally, two reinforcement learning methods are implemented.