qcscine / molassemblerLinks
Chemoinformatics toolkit with support for inorganic molecules
☆41Updated 11 months ago
Alternatives and similar repositories for molassembler
Users that are interested in molassembler are comparing it to the libraries listed below
Sorting:
- ☆84Updated 11 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆100Updated last year
- ☆50Updated 11 months ago
- ☆21Updated 11 months ago
- tmQM dataset files☆53Updated 4 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- AIMNet-NSE model☆45Updated last year
- ☆60Updated 3 weeks ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 6 months ago
- ☆59Updated 2 months ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 10 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 9 months ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 2 months ago
- Physical validation of molecular simulations☆56Updated 3 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆75Updated 2 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- Quick Reaction Coordinate using Python☆39Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated this week
- A cross-platform application for visualization of molecular databases.☆33Updated 2 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated 10 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- Δ-QML for medicinal chemistry☆102Updated 3 months ago
- QM-based enzyme model generation and validation.☆14Updated 11 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆98Updated 3 weeks ago
- fast functionalisation of molecules☆37Updated 3 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago