kylelutz / chemkitLinks
A C++ library for molecular modelling, cheminformatics and molecular visualization.
☆55Updated 3 years ago
Alternatives and similar repositories for chemkit
Users that are interested in chemkit are comparing it to the libraries listed below
Sorting:
- Modern and fast molecular analysis and modeling library for C++ and Python☆35Updated 2 months ago
- Sire Molecular Simulations Framework☆96Updated 2 years ago
- Molecular Dynamics in the Open☆82Updated 3 months ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- LOOS: a lightweight object-oriented structure analysis library☆125Updated 3 months ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- JupyterLab extension for py3Dmol☆20Updated 3 years ago
- Systematic force field optimization.☆151Updated 7 months ago
- Source code for HOLE program.☆34Updated 11 months ago
- A repository for tutorials and FAQ's about LigParGen☆23Updated 6 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- A Fast Chemical Graph Generator☆82Updated 2 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆60Updated 2 months ago
- A stripped-down set of just antechamber, sqm, and tleap.☆31Updated 3 years ago
- Catalog of Open Source Molecular Modeling Projects☆102Updated 5 months ago
- Tinker: Software Tools for Molecular Design☆142Updated 3 weeks ago
- Biomolecular simulation trajectory/data analysis.☆151Updated last month
- An open set of tools for automating tasks relating to small molecules☆67Updated 3 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 3 weeks ago
- Chemical perception tree automated exploration tool.☆19Updated 6 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated last month
- Code and resources for the EPSRC BioSimSpace project.☆79Updated 8 months ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated last week
- Enable cheminformatics and quantum chemistry☆75Updated last year
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 3 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated this week
- Δ-QML for medicinal chemistry☆102Updated 2 months ago
- psi4+RDKit☆101Updated 2 months ago
- 2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.js☆81Updated 7 years ago