ekwan / cctkLinks
Python-based library for working with computational chemistry files
☆21Updated 2 months ago
Alternatives and similar repositories for cctk
Users that are interested in cctk are comparing it to the libraries listed below
Sorting:
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- kinetic isotope effect prediction with Gaussian☆17Updated 2 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Implementation of various machine learning representations for molecules☆25Updated 4 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Updated last year
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- Computational Chemistry☆24Updated 5 months ago
- Flexible storage of chemical topology for molecular simulation☆67Updated 2 weeks ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆21Updated 4 months ago
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆18Updated 3 years ago
- GNN models and Datasets for Halogen BDEs☆11Updated 2 years ago
- The future of Packmol☆40Updated last month
- Partial Charge assignment for Molecular Dynamics☆23Updated 3 weeks ago
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Molecular Visualization powered by Plotly☆18Updated 3 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated 2 weeks ago
- ☆21Updated 3 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Updated 11 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Computational Chemistry Input Generator☆50Updated 3 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆31Updated 2 weeks ago
- ☆21Updated 2 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆23Updated 2 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year