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computational-chemistry
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16 search results found
Awesome Pretrain On Molecules
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440
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
Stk
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214
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Geodiff
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211
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
Scaffoldgraph
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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
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126
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Qubekit
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85
Quantum Mechanical Bespoke Force Field Derivation Toolkit
Hartreefock
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41
A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
Denoptim
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31
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
Quiqbox.jl
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30
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
Molfunc
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20
fast functionalisation of molecules
Pyar
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18
Python program for aggregation and reaction
Scfpy
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15
🎉Simple restricted Hartree-Fock code in Python
Irc
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15
Transfrormation between Cartesian coordinates and redundant internal coordinates
Moleview
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11
MoleView: A Fast and lightweight plug-in for 3D molecular visualization
Mastic
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8
Multi-Atom Structure/Selection Toolkit with Interaction Capabilities
Reac Space Exp
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7
A python implementation of open-source packages to explore the chemical reaction space associated with elementary prebiotic chemistry.
Jdock
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5
An extended variant of idock which was originally developed by @HongjianLi.
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1-16 of 16 search results
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