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Search results for chemoinformatics
chemoinformatics
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57 search results found
Grakel
⭐
540
A scikit-learn compatible library for graph kernels
Chembl_webresource_client
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303
Official Python client for accessing ChEMBL API
Deepecg
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187
ECG classification programs based on ML/DL methods
Crem
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152
CReM: chemically reasonable mutations framework
Py4chemoinformatics
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147
Python for chemoinformatics
Global Chem
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137
A Knowledge Graph of Common Chemical Names to their Molecular Definition
Graphkit Learn
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107
A python package for graph kernels, graph edit distances, and graph pre-image problem.
Lstm_chem
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91
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
Pmapper
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85
3D pharmacophore signatures and fingerprints
Dockstream
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76
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
Deepmol
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74
DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
Ball
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61
The Biochemical Algorithms Library
Xyz2graph
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58
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
Py4chemoinformatics
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53
Python for chemoinformatics
Cgrtools
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49
CGRs, molecules and reactions manipulation
Mzkit
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42
Data toolkits for processing NMR, MALDI MSI, MALDI single cell, Raman Spectroscopy, LC-MS and GC-MS raw data, chemoinformatics data analysis and data visualization.
Chemical_representation_learning_for_toxicity_prediction
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38
Chemical representation learning paper in Digital Discovery
Cdpkit
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38
The Chemical Data Processing Toolkit
Psikit
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37
psi4+RDKit
D3 Molecule
⭐
35
D3 based interactive visualization library + tool to make render atoms and molecules learning chemical bonding in a fun way.
Chembience
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33
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Molassembler
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28
Chemoinformatics toolkit with support for inorganic molecules
Metgem
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26
Calculation and visualization of molecular networks based on t-SNE algorithm
Linchemin
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25
Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides actionable insights. The toolkit provides a program interface to several Computer-Aided Synthesis Prediction tools, allowing users to devise and calculate metrics on predicted Chemical Synthetic Routes.
Pharmd
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25
MD pharmacophores and virtual screening
Paccmann_datasets
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24
pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
Amidd
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23
Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
Dockstreamcommunity
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21
Glados
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18
New Web Interface for ChEMBL @ EMBL-EBI
Pidginv2
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18
PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)
Resemble
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17
resemble is an R package which implements functions dedicated to non-linear modelling of complex spectroscopy data
Molenc
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17
MolEnc: a molecular encoder using rdkit and OCaml.
Acpc
⭐
16
Chemoinformatics tool for ligand-based virtual screening
Chemicalidentifiers.jl
⭐
15
chemical identifiers (CAS, PubChemID, SMILES,InChI, InChI keys, names) from text search
Smi2sdf3d
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15
3D diverse conformers generation using rdkit
Pidginv3
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15
Protein target prediction using random forests and reliability-density neighbourhood analysis
Organic Chemistry Reaction Prediction Using Nmt
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13
organic chemistry reaction prediction using NMT with Attention
Xaibench_tf
⭐
12
Supporting models and data to doi 10.1021/acs.jcim.1c01163
Molgrad
⭐
11
Supporting code for doi 10.1021/acs.jcim.0c01344
Edgeshaper
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11
EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks
2021 Icyp Mfe
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10
Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecular Fingerprint-embedded Encoding"
Singa
⭐
8
🍃 SiNGA (Simulation of Natural Systems using Graph Automata) is an open-source library containing tools especially for structural bioinformatics and systems biology.
Hts_shrink
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7
Reference implementation of the Distance-Based Boolean Applicability Domain for HTS datasets
Maven
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7
Elucidate and visualise a compound's mechanism of action by combining structure-based target prediction with gene expression-based causal reasoning, plus pathway enrichment to put results into biological context. GUI-based (minimal coding experience required).
Refdnn
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7
RefDNN: a reference drug based neural network for more accurate prediction of anticancer drug resistance (Scientific Reports)
Consent
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7
ligand-based virtual screening with consensus queries
Paccmann_gp
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7
PyTorch/skopt based implementation of Bayesian optimization with Gaussian processes - build to optimize latent spaces of VAEs to generate molecules with desired properties
Fit3d
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7
🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data.
Pychemlp
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6
Easy-to-use python module for training multi-layer perceptrons (neural networks) from molecular SMILES and known associated properties
Tutorial 6th
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6
第6回ケモインフォマティクス入門講座配布資料
Scipion Chem
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6
Base Scipion plugin defining objects and protocols for CHEMoinformatics
Rankers
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6
Reference implementation of the Vanishing Ranking Kernels (VRK) method
Chemanalyzer
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5
Analyze molecule from your browser extension
Isomers_generator
⭐
5
Python code for generate all the possible molecules starting from a chemical formula
2020 Dili Cnn Mfe
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5
Source code and data of the paper entitled "Predicting Drug-Induced Liver Injury Using Convolutional Neural Network and Molecular Fingerprint-Embedded Features"
Pykrev
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5
FT-MS data analysis with Python
Optimade Client
⭐
5
Isomorphic TypeScript / JavaScript client to aggregate all the official Optimade providers
1-57 of 57 search results
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