xiaolinpan

Computational Drug Design and Cheminformatics

NYU, chemistryNYC

Pinned Repositories

masif
MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.
Language:Python565 23 76151
cupoch
Robotics with GPU computing
Language:C++880 24 105107
CVAE
github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"
Language:Python1 0 00
molpal
active learning for accelerated high-throughput virtual screening
Language:Jupyter Notebook00
mordred
a molecular descriptor calculator
Language:Python2 0 00
plip_rdkit_update
interaction
Language:Python00
PyTorch-VAE
A Collection of Variational Autoencoders (VAE) in PyTorch.
Language:Python1 0 00
REINVENT
Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
Language:Python0 0 00
seq2seq
A general-purpose encoder-decoder framework for Tensorflow
Language:Python1 0 00
Tora3D-xlpan
this is official implement of Tora3D
Language:Python00

xiaolinpan's Repositories

xiaolinpan/mordred
a molecular descriptor calculator
Language:Python2 0 00
xiaolinpan/CVAE
github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"
Language:Python1 0 00
xiaolinpan/PyTorch-VAE
A Collection of Variational Autoencoders (VAE) in PyTorch.
Language:Python1 0 00
xiaolinpan/seq2seq
A general-purpose encoder-decoder framework for Tensorflow
Language:Python1 0 00
xiaolinpan/molpal
active learning for accelerated high-throughput virtual screening
Language:Jupyter Notebook00
xiaolinpan/plip_rdkit_update
interaction
Language:Python00
xiaolinpan/REINVENT
Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
Language:Python0 0 00
xiaolinpan/Tora3D-xlpan
this is official implement of Tora3D
Language:Python00