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admet_ai

Training and prediction scripts for Chemprop models trained on ADMET datasets

admetlab

A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.

aizynthfinder

A tool for retrosynthetic planning

amazon-elasticache-samples

Samples and documentation for using the Amazon ElastiCache Redis and Memcached

best-readme-template

An awesome README template to jumpstart your projects!

bindingnet

bio-epidemiology-ner

Recognize bio-medical entities from a text corpus

biocreativevii_drugprot

A Sequence Labeling Framework for Extracting Drug-Protein Relations

biogpt

biogpt-hf

blast-bioinfor-tool

Python implementation of Basic Local Alignment Search Tool (BLAST) , which is the core algorithm in sequence alignment for genomes.

caviar

// PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition

chain_joiner

Package to fix chain breaks in PDB files

chemopy

Clone of ChemoPy package with depracation errors fixed.

chemprop

Message Passing Neural Networks for Molecule Property Prediction

chemts

Molecule Design using Monte Carlo Tree Search with Neural Rollout

deepfmpo

Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"

deepfmpov3d

Implementation of Shape and Electrostatic similarity metric in deepFMPO.

delinker

descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning

develop

diffsbdd

A Euclidean diffusion model for structure-based drug design.

druggpt

DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins

fooocus

Focus on prompting and generating

graphinvent

Graph neural networks for molecular design.

gromacs-docker

Dockerfile for GROMACS

litmatter

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

lstm_peptides

Long short-term memory recurrent neural networks for learning peptide and protein sequences to later design new, similar examples.

mingpt

A minimal PyTorch re-implementation of the OpenAI GPT (Generative Pretrained Transformer) training

molgpt