duartegroup / molfuncLinks
fast functionalisation of molecules
☆37Updated 3 years ago
Alternatives and similar repositories for molfunc
Users that are interested in molfunc are comparing it to the libraries listed below
Sorting:
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 3 months ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 9 months ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated 2 weeks ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 10 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆18Updated 4 years ago
- ☆31Updated 2 years ago
- Computational Chemistry☆24Updated 3 months ago
- Mindless molecule generator in a Python package.☆39Updated 3 months ago
- Partial Charge assignment for Molecular Dynamics☆22Updated last week
- ☆25Updated 3 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- ☆17Updated last year
- metallocage construction and binding affinity calculations☆15Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆41Updated 2 weeks ago
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated last month
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Package for consistent reporting of relative free energy results☆40Updated this week
- Fragment molecules for quantum mechanics torsion scans☆45Updated 2 weeks ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- A Python library for constructing polymer topologies and coordinates☆16Updated last month
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago