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analysis_cofactor_data

analysis_cofactor_data

bioinf-python

Python for Bioinformatics

biojava

:book::microscope::coffee: BioJava is an open-source project dedicated to providing a Java library for processing biological data.

biopython-notebook

Notebooks to introduce biopython

ccd_paper

scripts and files for ccd paper

ccdc

misc scripts

cctbx.github.io

The cctbx documentation, autogenerated from source daily via Jenkins at Diamond Light Source

cctbx_project

Computational Crystallography Toolbox

char-rnn

Multi-layer Recurrent Neural Networks (LSTM, GRU, RNN) for character-level language models in Torch

chemistry_notebooks

fashion-mnist

A MNIST-like fashion product database. Benchmark :point_down:

intro-to-machine-learning-in-chemistry

jupyter

Jupyter metapackage for installation, docs and chat

ligand_screener

ml_various

mmtf-pyspark

Methods for the parallel and distributed analysis and mining of the Protein Data Bank using MMTF and Apache Spark.

na_analysis

notebooks

A collection of IPython Notebooks on chemoinformatics

openchem

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

pdbe-api-training

Interactive Python notebooks for PDBe API training

pgz-campug

ptm

rdkit

The official sources for the RDKit library

rdkit_pains

pains filter using rdktit

rsc_openscience_standardization_202104

Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series

search_pdbe

ssbio

A Python framework for structural systems biology

standardiser

Molecular standardisation tool

survey_ai_drug_discovery

targetdb

TargetDB is a tool to quickly querry multiple publicly available databases and provide an integrated view of the information available about potential targets