Awesome Open Source
Search
Programming Languages
Languages
All Categories
Categories
About
Search results for molecule chemistry
chemistry
x
molecule
x
83 search results found
Chemprop
⭐
1,405
Message Passing Neural Networks for Molecule Property Prediction
Tdc
⭐
889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
Thermo
⭐
517
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Awesome Cheminformatics
⭐
473
A curated list of Cheminformatics libraries and software.
Cdk
⭐
453
The Chemistry Development Kit
Smilesdrawer
⭐
371
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
Asciimol
⭐
341
Curses based ASCII molecule viewer for terminals.
Chembl_webresource_client
⭐
303
Official Python client for accessing ChEMBL API
Guacamol
⭐
265
Benchmarks for generative chemistry
Kekule.js
⭐
240
A Javascript cheminformatics toolkit.
Stk
⭐
214
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Moleculartransformer
⭐
190
Tensormol
⭐
190
Tensorflow + Molecules = TensorMol
Torsional Diffusion
⭐
183
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
Moleculargraph.jl
⭐
177
Graph-based molecule modeling toolkit for cheminformatics
Packmol
⭐
174
Packmol - Initial configurations for molecular dynamics simulations
Awesome Chemistry Datasets
⭐
150
overview of datasets for ML in chemistry
Scaffoldgraph
⭐
148
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
Qcelemental
⭐
126
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Panel Chemistry
⭐
102
🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.
Atomium
⭐
92
Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)
Organic
⭐
89
Code repo for optimizing distributions of molecules.
Molscribe
⭐
83
Robust Molecular Structure Recognition with Image-to-Graph Generation
Geom3d
⭐
75
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
Mcmd
⭐
74
Monte Carlo and Molecular Dynamics Simulation Package
Ani1_dataset
⭐
71
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Openchemlib
⭐
66
Open source Java-based chemistry library
Molecules
⭐
64
chemical graph theory library for JavaScript
Molcalc
⭐
63
MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online
Xyz2graph
⭐
58
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
Chemcoord
⭐
58
A python module for manipulating cartesian and internal coordinates.
Molvs
⭐
55
Molecule Validation and Standardization
Mcmurchie Davidson
⭐
54
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
Version3
⭐
53
Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word
Sharc
⭐
50
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
Graph Nvp
⭐
44
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
Moldqn Pytorch
⭐
40
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Kinbot
⭐
37
Automated reaction pathway search for gas-phase molecules
Molml
⭐
36
A library to interface molecules and machine learning.
Mpqc
⭐
36
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
Chemalot
⭐
31
chemalot: a command-line cheminformatics open-source package
Aimnet
⭐
31
Atoms In Molecules Neural Network Potential
Molassembler
⭐
28
Chemoinformatics toolkit with support for inorganic molecules
Gochem
⭐
25
A library for computational Chemistry in the Go programming language
Qc_tools
⭐
24
This small repository provides functionality for calculating the charge transfer integrals between two molecules.
Stk Vis
⭐
23
A cross-platform application for visualization of molecular databases.
Version3 2
⭐
20
Version 2022 (3.2) of Chem4Word - A Chemistry Add-In for Microsoft Word
Molecular Vae
⭐
19
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Multirefpredict
⭐
18
Automated workflow to predict multireference character of molecules in quantum chemistry calculation
Version3 1
⭐
17
Version 2020 (3.1) of Chem4Word - A Chemistry Add-In for Microsoft Word
Isotope
⭐
17
Haskell library containing isotopic masses and relative abundances for elements from Hydrogen to Bismuth and Thorium and Uranium (excluding Technetium and promethium), i.e., all elements with naturally-occurring isotopes.
Cliptoe
⭐
17
Command Line Interactive Periodic Table of Elements in multiple languages
Ml In Chemistry 101
⭐
17
The course materials for "Machine Learning in Chemistry 101"
Chemprop
⭐
16
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
Ggl
⭐
16
Graph Grammar Library
Irc
⭐
15
Transfrormation between Cartesian coordinates and redundant internal coordinates
Mol2chemfigpy3
⭐
15
a python 3 version of mol2chemfig
Xdrawchem
⭐
14
XDrawChem is a two-dimensional molecule drawing program.
Apdft
⭐
13
APDFT calculates quantumchemical results for many molecules at once.
Pygauss
⭐
13
An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation
Chemski
⭐
12
Purely local graph rewrite system for the SKI combinator calculus, in chemlambda style.
Squirm3
⭐
12
Artificial chemistry
Datadrivenchemistry
⭐
12
AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum calculations
Opencap
⭐
12
An open source program for the description of metastable electronic states in molecules.
Enzymeportal
⭐
11
The EBI Enzyme Portal
Moldoc
⭐
11
Make better chemistry documentation.
Moleview
⭐
11
MoleView: A Fast and lightweight plug-in for 3D molecular visualization
Pittquantumrepository
⭐
10
Flask backend for the Pitt Quantum Repository website
Razi
⭐
10
A new scientific chemistry library for java.
Depict
⭐
10
depict package for drawing molecules in R
Chemlambda Hask
⭐
9
A set of tools for building graph rewriting systems and more specifically, working with the chemlambda rewrite model of computation.
Chemistry Lab
⭐
9
A 3D first person serious game, aiming to teach player about molecules through an immersive and fun way.
Vabene
⭐
9
A Python library for automatically making valid molecular graphs.
Rubabel
⭐
9
Ruby interface to the OpenBabel ruby bindings similar to pybel
Chemfilesviewer.jl
⭐
9
Julia library to visualize molecules and other chemical structures
Mol Draw
⭐
8
A lightweight, 3D molecular viewer for JavaScript and PureScript applications.
Molecule Viewer
⭐
8
3D chemical molecule visualizer for XYZ files.
Smfapac
⭐
8
systematic molecular fragmentation by annihilation
Trident Chemwidgets
⭐
7
Jupyter Widgets to interact with molecular datasets.
Symgroup
⭐
7
Continuous symmetry measures of molecular structures
Chemr
⭐
7
data structures for chemistry in R
Reac Space Exp
⭐
7
A python implementation of open-source packages to explore the chemical reaction space associated with elementary prebiotic chemistry.
Moleculeviewer
⭐
6
A package for visualizing molecules.
Deepmolenet
⭐
6
Deep learning for molecules quantum chemistry properties prediction
Chemical Libraries
⭐
6
Common Chemical Libraries
Squirm3artificialchemistry
⭐
6
Artificial Chemistry Examples based on Tim Hutton's work
Pysirc
⭐
5
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
Lewisnet 2
⭐
5
A ConvNet for locating pictures of molecules in chemistry papers.
Gchemol
⭐
5
Graph based CHEMical Object Library (legacy)
Scf_szabo
⭐
5
This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A. Szabo and N. Ostlund. I have included a built executable "scf_basic_version_1_0" and an output file called "out" which lists the results. Run the command "make" to build this. Note that this software is not designed to be either efficient in terms of performance or in terms of coding. It is designed as a bit of fun to convert the original Fortran IV code into
Stringmol
⭐
5
Automata Chemistry
Isomers_generator
⭐
5
Python code for generate all the possible molecules starting from a chemical formula
Related Searches
Python Molecule (773)
Ansible Molecule (616)
Role Molecule (533)
Python Chemistry (483)
Ansible Roles Molecule (259)
1-83 of 83 search results
Privacy
|
About
|
Terms
|
Follow Us On Twitter
Copyright 2018-2024 Awesome Open Source. All rights reserved.