All Projects → Ase_ani → Similar Projects or Alternatives

158 Open source projects that are alternatives of or similar to Ase_ani

Cdk
The Chemistry Development Kit
Stars: ✭ 283 (+95.17%)
Mutual labels:  chemistry, cheminformatics
molecules
chemical graph theory library for JavaScript
Stars: ✭ 83 (-42.76%)
Mutual labels:  chemistry, cheminformatics
Awesome Cheminformatics
A curated list of Cheminformatics libraries and software.
Stars: ✭ 244 (+68.28%)
Mutual labels:  chemistry, cheminformatics
Openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Stars: ✭ 492 (+239.31%)
Mutual labels:  chemistry, cheminformatics
senpai
Molecular dynamics simulation software
Stars: ✭ 124 (-14.48%)
Mutual labels:  chemistry, cheminformatics
Tdc
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics
Stars: ✭ 291 (+100.69%)
Mutual labels:  chemistry, cheminformatics
Cirpy
Python wrapper for the NCI Chemical Identifier Resolver (CIR)
Stars: ✭ 55 (-62.07%)
Mutual labels:  chemistry, cheminformatics
py4chemoinformatics
Python for chemoinformatics
Stars: ✭ 78 (-46.21%)
Mutual labels:  chemistry, cheminformatics
Version3-1
Version 2020 (3.1) of Chem4Word - A Chemistry Add-In for Microsoft Word
Stars: ✭ 14 (-90.34%)
Mutual labels:  chemistry, cheminformatics
Pubchempy
Python wrapper for the PubChem PUG REST API.
Stars: ✭ 171 (+17.93%)
Mutual labels:  chemistry, cheminformatics
Kekule.js
A Javascript cheminformatics toolkit.
Stars: ✭ 156 (+7.59%)
Mutual labels:  chemistry, cheminformatics
Chemfiles
Library for reading and writing chemistry files
Stars: ✭ 95 (-34.48%)
Mutual labels:  chemistry, cheminformatics
AMPL
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
Stars: ✭ 85 (-41.38%)
Mutual labels:  chemistry, cheminformatics
Molvs
Molecule Validation and Standardization
Stars: ✭ 76 (-47.59%)
Mutual labels:  chemistry, cheminformatics
GLaDOS
Web Interface for ChEMBL @ EMBL-EBI
Stars: ✭ 28 (-80.69%)
Mutual labels:  chemistry, cheminformatics
Thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Stars: ✭ 279 (+92.41%)
Mutual labels:  chemistry, cheminformatics
Stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Stars: ✭ 99 (-31.72%)
Mutual labels:  chemistry, cheminformatics
organic-chemistry-reaction-prediction-using-NMT
organic chemistry reaction prediction using NMT with Attention
Stars: ✭ 30 (-79.31%)
Mutual labels:  chemistry, cheminformatics
mongodb-chemistry
Ideas for chemical similarity searches in MongoDB.
Stars: ✭ 23 (-84.14%)
Mutual labels:  chemistry, cheminformatics
Version3
Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word
Stars: ✭ 53 (-63.45%)
Mutual labels:  chemistry, cheminformatics
MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
Stars: ✭ 144 (-0.69%)
Mutual labels:  chemistry, cheminformatics
Chembl webresource client
Official Python client for accessing ChEMBL API.
Stars: ✭ 165 (+13.79%)
Mutual labels:  chemistry, cheminformatics
Indigo
Universal cheminformatics libraries, utilities and database search tools
Stars: ✭ 146 (+0.69%)
Mutual labels:  chemistry, cheminformatics
chembience
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Stars: ✭ 41 (-71.72%)
Mutual labels:  chemistry, cheminformatics
molml
A library to interface molecules and machine learning.
Stars: ✭ 57 (-60.69%)
Mutual labels:  chemistry, cheminformatics
Smiles Transformer
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Stars: ✭ 86 (-40.69%)
Mutual labels:  chemistry, cheminformatics
Lstm chem
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
Stars: ✭ 87 (-40%)
Mutual labels:  cheminformatics
Scipipe
Robust, flexible and resource-efficient pipelines using Go and the commandline
Stars: ✭ 826 (+469.66%)
Mutual labels:  cheminformatics
Xopt
eXternal OPTimizer
Stars: ✭ 5 (-96.55%)
Mutual labels:  chemistry
Psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Stars: ✭ 521 (+259.31%)
Mutual labels:  chemistry
Aizynthfinder
A tool for retrosynthetic planning
Stars: ✭ 122 (-15.86%)
Mutual labels:  cheminformatics
Qcengine
Quantum chemistry program executor and IO standardizer (QCSchema).
Stars: ✭ 83 (-42.76%)
Mutual labels:  chemistry
Chemprop
Message Passing Neural Networks for Molecule Property Prediction
Stars: ✭ 501 (+245.52%)
Mutual labels:  chemistry
Chainer Chemistry
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
Stars: ✭ 462 (+218.62%)
Mutual labels:  chemistry
Geopytool
An application based on Python and designed as a solution for geology related daily work.
Stars: ✭ 131 (-9.66%)
Mutual labels:  chemistry
Dwsim5
DWSIM - Open Source Chemical Process Simulator (5.x series)
Stars: ✭ 120 (-17.24%)
Mutual labels:  chemistry
Orthopy
Orthogonal polynomials in all shapes and sizes.
Stars: ✭ 75 (-48.28%)
Mutual labels:  chemistry
Awesome Python Chemistry
A curated list of Python packages related to chemistry
Stars: ✭ 410 (+182.76%)
Mutual labels:  chemistry
Rdkit
The official sources for the RDKit library
Stars: ✭ 1,164 (+702.76%)
Mutual labels:  cheminformatics
Periodic Table
Periodic elements data
Stars: ✭ 119 (-17.93%)
Mutual labels:  chemistry
Itensor
A C++ library for efficient tensor network calculations
Stars: ✭ 269 (+85.52%)
Mutual labels:  chemistry
fundamental
Software to look for interrelationships between constants and find formulas for number sequences
Stars: ✭ 14 (-90.34%)
Mutual labels:  chemistry
pbcpy
Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy
Stars: ✭ 18 (-87.59%)
Mutual labels:  chemistry
Mcmd
Monte Carlo and Molecular Dynamics Simulation Package
Stars: ✭ 52 (-64.14%)
Mutual labels:  chemistry
qmflows
This library tackles the construction and efficient execution of computational chemistry workflows
Stars: ✭ 35 (-75.86%)
Mutual labels:  chemistry
Py4chemoinformatics
Python for chemoinformatics
Stars: ✭ 140 (-3.45%)
Mutual labels:  cheminformatics
Elements
⚛⚗ A desktop App which displays the periodic table
Stars: ✭ 131 (-9.66%)
Mutual labels:  chemistry
Apbs Pdb2pqr
APBS - software for biomolecular electrostatics and solvation
Stars: ✭ 114 (-21.38%)
Mutual labels:  chemistry
Yesterday I Learned
Brainfarts are caused by the rupturing of the cerebral sphincter.
Stars: ✭ 50 (-65.52%)
Mutual labels:  chemistry
CaBr2
This is just a push mirror of https://codeberg.org/Calciumdibromid/CaBr2
Stars: ✭ 17 (-88.28%)
Mutual labels:  chemistry
olympus
Olympus: a benchmarking framework for noisy optimization and experiment planning
Stars: ✭ 38 (-73.79%)
Mutual labels:  chemistry
Hande
Open source stochastic quantum chemistry
Stars: ✭ 50 (-65.52%)
Mutual labels:  chemistry
chemicalx
A PyTorch and TorchDrug based deep learning library for drug pair scoring.
Stars: ✭ 176 (+21.38%)
Mutual labels:  chemistry
Elemnet
Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction
Stars: ✭ 44 (-69.66%)
Mutual labels:  chemistry
GPS
code for "A global pathway selection algorithm for the reduction of detailed chemical kinetic mechanisms" (Gao et al., CNF'16)
Stars: ✭ 18 (-87.59%)
Mutual labels:  chemistry
FrogCraft-Rebirth
A standalone rewrite of FrogCraft, an IC2 Addon with theme of chemical industry, starting from scratch.
Stars: ✭ 27 (-81.38%)
Mutual labels:  chemistry
Gaussium
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
Stars: ✭ 36 (-75.17%)
Mutual labels:  chemistry
Rcpi
Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.
Stars: ✭ 22 (-84.83%)
Mutual labels:  cheminformatics
ptable trends
Python script to plot periodic trends as a heat map over the periodic table of elements
Stars: ✭ 35 (-75.86%)
Mutual labels:  chemistry
Awesome Materials Informatics
Curated list of known efforts in materials informatics
Stars: ✭ 123 (-15.17%)
Mutual labels:  chemistry
1-60 of 158 similar projects