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27 search results found

Scipipe ⭐ 1,010

Robust, flexible and resource-efficient pipelines using Go and the commandline

Deep_gcns_torch ⭐ 940

Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org

Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science

Dgl Lifesci ⭐ 558

Python package for graph neural networks in chemistry and biology

Awesome Cheminformatics ⭐ 473

A curated list of Cheminformatics libraries and software.

The Chemistry Development Kit

Awesome Small Molecule Ml ⭐ 148

A curated list of resources for machine learning for small-molecule drug discovery

Deepscreen ⭐ 85

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

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)

Chembl Downloader ⭐ 55

Write reproducible code for getting and processing ChEMBL

Awesome Structural Bioinformatics ⭐ 54

Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.

Sirius Libs ⭐ 45

sirius-libs - Metabolomics mass spectrometry framework for molecular formula identification of small molecules written in Java

Molgraph ⭐ 34

Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.

Arpeggio ⭐ 33

Calculation of interatomic interactions in molecular structures

Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).

Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.

Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)

Vespucci ⭐ 12

A free (open source), cross-platform tool for spectroscopic data analysis and imaging

Bacting := acting as the Bioclipse TNG

Chromatographr ⭐ 11

Toolset for the reproducible analysis of chromatography data in R (HPLC-DAD/UV, GC-FID).

Smash molecule and obtain significant fragments

🔲⚛️ A collection of molecular modelling tools for UCSF Chimera

Deep Purpose Tutorial ⭐ 9

Repository for the HackBio'2021 Internship for Team Drug-Development-A

Awesome Ml For Biochemistry ⭐ 8

Community-curated resources for research at the intersection of AI and molecular sciences

Pocket Cfdm ⭐ 6

Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets

Ambit Mirror ⭐ 6

GitHub read-only mirror of AMBIT

Chemical_visualizer ⭐ 5

View PDB and MOL file's 3D structures

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1-27 of 27 search results

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