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chembl_vs_dataset

Multi-step pipeline that provides tools for filtering ChEMBL protein target using both physical and chemical features. This project was created in terms of my masters thesis which can be read here: https://www.overleaf.com/read/kwmnwnrwkntb

chemos

chemprop

Message Passing Neural Networks for Molecule Property Prediction

chemshell-qmmm-protein-setup

MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshell) and the ORCA code as QM code for Chemshell.)

chemva

Official repository for "ChemVA: Interactive Visual Analysis of Chemical Compound Similarity in Virtual Screening"

colabfold

Making Protein folding accessible to all!

compounddb4j

compphysicsnotebooks

Jupyter Python Notebooks of "Computational Physics", Landau, Paez, Bordeianu

cp5answer

:books: C++ Primer 5 exercise answers.

cprogramexercise

Programming Exercises for the book "Advanced C Programming"

d2

Speed virtual screening by 50X

datamol

Molecular Manipulation Made Easy.

datawarrior

Interactive data analysis and visualisation with chemical intelligence

deep-docking-nonautomated

deepab

Deep learning models and structure realization scripts for the DeepAb antibody structure prediction method.

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepchem-gui

A simple web GUI for DeepChem

deepdockinggui

deeplearning-500-questions

深度学习500问，以问答形式对常用的概率知识、线性代数、机器学习、深度学习、计算机视觉等热点问题进行阐述，以帮助自己及有需要的读者。 全书分为18个章节，50余万字。由于水平有限，书中不妥之处恳请广大读者批评指正。 未完待续............ 如有意合作，联系[email protected] 版权所有，违权必究 Tan 2018.06

deeplearningfromscratch

《深度学习入门：基于Python的理论与实现》电子版及配套代码​。​

deeppurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

dgl-lifesci

Python package for graph neural networks in chemistry and biology

discovering_modern_cpp

Source codes of Discovering Modern C++

dock6_screening_protocols

DOCK6_Screening_Protocols: Version 6.9 developed and managed by the Rizzo Lab of Stony Brook University

dockstream

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

dove

A Deep-learning based dOcking decoy eValuation mEthod

drug_id_mapping

Produce a TSV file mapping drug ids from different databases ( Drugbank, TTD, UMLS, KEGG, ChEMBL PubChem, ZINC )

drugbank

User-friendly extensions of the DrugBank database

drugbank_downloader

Don't worry about DrugBank licensing - write code that knows how to download it automatically

drugbank_to_neo4j

This integrates all open source data of DrugBank into Neo4j.