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alipy

ALiPy: Active Learning in Python is an active learning python toolbox, which allows users to conveniently evaluate, compare and analyze the performance of active learning methods.

alphafold

Open source code for AlphaFold.

alphafold-1

Install alphafold on the local machine, get out of docker.

alphafold2

To eventually become an unofficial Pytorch implementation / replication of Alphafold2, as details of the architecture get released

alphafold_non_docker

AlphaFold2 non-docker setup

atom3d

ATOM3D: tasks on molecules in three dimensions

autodock-vina

AutoDock Vina

awesome-active-learning

A curated list of awesome Active Learning

awesome-deepbio

A curated list of awesome deep learning applications in the field of computational biology

awesome-drug-discovery

A collection of drug discovery, classification and representation learning papers with deep learning.

awesome-explainable-graph-reasoning

A collection of research papers and software related to explainability in graph machine learning.

awesome-python

A curated list of awesome Python frameworks, libraries, software and resources

awesome-python-chemistry

A curated list of Python packages related to chemistry

baal

Library to enable Bayesian active learning in your research or labeling work.

biobb_ml

Biobb_ml is the Biobb module collection to perform machine learning predictions.

biocatalysis-model

RXN for biochemical reactions

biomovie

Make movies in UCSF Chimera using python scripts.

boost-rs

Boosted Embeddings for Recommender Systems and its Application to Enzyme-Substrate Interaction Prediction

ca-mtl

Conditionally Adaptive Multi-Task Learning: Improving Transfer Learning in NLP Using Fewer Parameters & Less Data

cats2d

rdkit_cats2d

chemprop

Message Passing Neural Networks for Molecule Property Prediction

clade

cmpdenzympred

Enzyme Activity Prediction of Sequence Variants onNovel Substrates using Improved Substrate Encodings and Convolutional Pooling

cnn_protein_landscape

colabfold

Making Protein folding accessible to all via Google Colab!

contactgan

Contact map denoising using GANs

copasi

COPASI is a software application for simulation and analysis of biochemical networks and their dynamics.

cpptraj

Biomolecular simulation trajectory/data analysis.

curlconverter

generate code from cURL commands

d3-scale-cluster

D3 scale that clusters data into discrete groups