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non-local_pytorch

Implementation of Non-local Block.

off-target-p-ml

This repository contains the necessary scripts to derive off-target models through (1) A neural network framework based on Keras and Tensorflow (2)An autmomated machine learning framework based on AutoGluon

omic-features-successful-targets

Data and code supporting "Systematic interrogation of diverse Omic data reveals interpretable, robust, and generalizable transcriptomic features of clinically successful therapeutic targets" by Andrew D. Rouillard, Mark R. Hurle, and Pankaj Agarwal. https://doi.org/10.1371/journal.pcbi.1006142.

openchem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

opera

Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.

p2rank

P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.

padelpy

A Python wrapper for PaDEL-Descriptor software

paragraph-vectors

:page_facing_up: A PyTorch implementation of Paragraph Vectors (doc2vec)

pdbminer

scripts to find PBD structures for cancer driver proteins

pka-calculations

pka calculations using quantum chemistry methods

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

protac-rl

provis

Official code repository of "BERTology Meets Biology: Interpreting Attention in Protein Language Models."

ptp-project

Project Source Code Repository for the project "Predicting Off-Target Binding Profiles with Confidence using Conformal Prediction"

py2cytoscape

Python utilities for Cytoscape and Cytoscape.js

pygat

Pytorch implementation of the Graph Attention Network model by Veličković et. al (2017, https://arxiv.org/abs/1710.10903)

pygcn

Graph Convolutional Networks in PyTorch

pytorch-beginner

pytorch tutorial for beginners

pytorch-language-model

Simple LSTM-based word-level language model in PyTorch

pytorch-seq2seq

Tutorials on implementing a few sequence-to-sequence (seq2seq) models with PyTorch and TorchText.

pytorch_active_learning

PyTorch Library for Active Learning to accompany Human-in-the-Loop Machine Learning book

pytorch_sparse

PyTorch Extension Library of Optimized Autograd Sparse Matrix Operations

rdkit

The official sources for the RDKit library

reinvent

reinvent4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

rescoss_logp_ml

retrosynthetic-reaction-prediction

2019"默克"杯逆合成反应预测大赛

rexgen_direct

Template-free prediction of organic reaction outcomes

rtmscore

sampl6

Challenge inputs, details, and results for the SAMPL6 series of challenges