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Search results for c plus plus molecule
c-plus-plus
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molecule
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39 search results found
Rdkit
⭐
2,323
The official sources for the RDKit library
Canu
⭐
613
A single molecule sequence assembler for genomes large and small.
Glsltuto
⭐
165
GLSL shaders tutorial
Quickmerge
⭐
150
A simple and fast metassembler and assembly gap filler designed for long molecule based assemblies.
Mcmd
⭐
74
Monte Carlo and Molecular Dynamics Simulation Package
Lilly Medchem Rules
⭐
69
Implementation of Lilly Medchem Rules - J Med Chem 2012
Swift Imgui
⭐
51
Dear ImGui Swift Wrapper API for macOS and iOS
Dftcxx
⭐
45
C++ based DFT program for educational purposes
Rxdock
⭐
43
RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]
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
Rmgdft
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40
RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
Mpqc
⭐
36
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
Lammps Conp
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34
Constant potential method in LAMMPS
Helfem
⭐
30
Finite element methods for electronic structure calculations on small systems
Molassembler
⭐
28
Chemoinformatics toolkit with support for inorganic molecules
Qc_tools
⭐
24
This small repository provides functionality for calculating the charge transfer integrals between two molecules.
Mbx
⭐
21
MBX is an energy and force calculator for many-body models such as the MB-pol model of water.
Vipster
⭐
21
Visualization and editing of periodic molecular structure files.
Molfunc
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20
fast functionalisation of molecules
Rrdkit
⭐
16
A pragmatic interface to RDKit in R
Ggl
⭐
16
Graph Grammar Library
Mcgpu
⭐
15
An open source GPU-enabled Monte Carlo program (MCGPU) that aims to routinely simulate chemical systems containing thousands to potentially millions of atoms.
Tttrlib
⭐
15
File format agnostic low level, high performance API to read and process time-tagged-time resolved (TTTR) data for single-molecule and image spectroscopy - For active develeopment visit gitlab.peulen.xyz
Irc
⭐
15
Transfrormation between Cartesian coordinates and redundant internal coordinates
Reactionminer
⭐
14
Tool to predict (bio)chemical reactions using graph mining.
Xdrawchem
⭐
14
XDrawChem is a two-dimensional molecule drawing program.
Ndkmol
⭐
13
Molecular viewer for Android and iOS devices
Lifebrush
⭐
13
A toolkit for painting agent-based mesoscale molecular simulations and illustrations.
Squirm3
⭐
12
Artificial chemistry
Opencap
⭐
12
An open source program for the description of metastable electronic states in molecules.
Nfsim
⭐
12
A general-purpose, stochastic, biochemical reaction simulator for large reaction networks
Vqmcmolecule
⭐
11
Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach
Huckel Molecular Orbital Calculation
⭐
8
A program to perform Huckel molecular orbital caluclations on molecules.
Ofxmol
⭐
8
Parser, data structure and mesh generators for biological macromolecules.
Simple Storm
⭐
8
Data processing software for dSTORM super-resolution microscopy
Molecule Viewer
⭐
8
3D chemical molecule visualizer for XYZ files.
Qppcad
⭐
8
molecule and crystal editor written in c++
Graph Based Molecular Synthesis
⭐
7
Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.
Triphic
⭐
6
Pharmacophore tool based on OpenEye toolkits
Indigo Bondorder
⭐
6
Bondorder and formal charge determination for molecules
Stringmol
⭐
5
Automata Chemistry
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