simonmb / fragmentation_algorithm_paperLinks
Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
☆35Updated 3 years ago
Alternatives and similar repositories for fragmentation_algorithm_paper
Users that are interested in fragmentation_algorithm_paper are comparing it to the libraries listed below
Sorting:
- fast functionalisation of molecules☆37Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated 2 weeks ago
- Python program for modelling and simulating polymers.☆39Updated last week
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ☆34Updated 3 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- ☆28Updated 7 months ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆73Updated 5 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆16Updated 7 months ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated 3 weeks ago
- Partial Charge assignment for Molecular Dynamics☆23Updated this week
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Mindless molecule generator in a Python package.☆39Updated 4 months ago
- ☆53Updated 3 weeks ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- ☆25Updated 3 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 10 months ago
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 8 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago