mmetalab

disgenet

Processing the DisGeNET database of disease–gene association

biocatalysis-model

RXN for biochemical reactions

enzymemap

Python package to atom map, correct and suggest enzymatic reactions

GeomGCL

Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".

Molformer

GeometricTransformerMolecule

Transformer for End to End Molecule Property Prediction

3DGCL

GPTrans

[IJCAI 2023] Graph Propagation Transformer for Graph Representation Learning

misato-dataset

ReactionT5

jayrobwilliams.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

smiles2actions

Action sequence prediction for arbitrary chemical equations

GPT-MolBERTa

MSIGen

Python package for visualizing MS images from line scans

pyImagingMSpec

tools for manipulating imaging mass spectrometry data in python

tsdiff

Diffusion model for transition state prediction

scViewer

drug-interactions

Project of drug interactions https://arxiv.org/pdf/2209.09941.pdf https://arxiv.org/pdf/2302.08680.pdf, NeurIPS 2022 (AI for Science)

labodock

LABODOCK: A Colab-Based Molecular Docking Tools

scDEAL

Deep Transfer Learning of Drug Sensitivity by Integrating Bulk and Single-cell RNA-seq data

Vina_google_colab

Code to install Autodock Vina New Version (2021) in Google Colab

Mol-Instructions

[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models

Large-Language-Model-Notebooks-Course

Practical course about Large Language Models.

Large-Language-Models-in-Chemistry

Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natural language to chemical modeling and property prediction

rental_gpt_dash

Rental app with in-depth data analysis, interactive data visualization, predictive analytics, and chatbot using Dash. Selected as Plotly-Dash’s Top GenAI Project

scDrug

scDrug: From scRNA-seq to Drug Repositioning

DEEPScreen

DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images

Jupyter_Dock

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

DeepProfiler

Morphological profiling using deep learning

Asgard