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3-weeks-google-prep

Here's how to use it:

3d-attention-keras

This repo contains the 3D implementation of the commonly used attention mechanism for imaging.

3d-generative-sbdd

💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)

abchemoinformatics

:ab: ABC of chemoinformatics

aika

Kinase Profilling

aikpro

AiKPro: deep learning model for kinome-wide bioactivity profiling using structure-based sequence alignments and molecular 3D conformer ensemble descriptors

alphafold

Open source code for AlphaFold.

analytics_vidhya

Codes related to activities on AV including articles, hackathons and discussions.

ani1x_datasets

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.

asd

ase

Atomic Simulation Environment - unofficial mirror from https://gitlab.com/ase/ase

ase_ani

ANI-1 neural net potential with python interface (ASE)

auto3d_pkg

autodocktools_py3

Python3 translation of AutoDockTools

avogadro

Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

awesome-diffusion-models

A collection of resources and papers on Diffusion Models and Score-based Models, a darkhorse in the field of Generative Models

awesome-molecular-generation

Awesome papers related to generative molecular modeling and design.

awesome-python-chemistry

A curated list of Python packages related to chemistry

awesome-single-cell

List of software packages for single-cell data analysis, including RNA-seq, ATAC-seq, etc.

best-readme-template

An awesome README template to jumpstart your projects!

beta-lactamase

bindkin

A structural benchmark to measure point mutations’ impact on kinase-ligand interactions

biocluster

Tutorial on building a computing cluster for bioinformatics

blindpypr

Perform probe-guided blind docking with FTMap and DOCK6

cafe_plugin

a VMD plugin for binding affinity prediction using end-point free energy methods

cc-licenses

Creative Commons Licenses for Github

cdvae

An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]

chainer-chemistry

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

chembench

MoleculeNet benchmark dataset & MolMapNet dataset

chembl_webresource_client

Official Python client for accessing ChEMBL API.