pstjohn / bde
utilities for calculating bond dissociation energies
☆35Updated 2 years ago
Alternatives and similar repositories for bde:
Users that are interested in bde are comparing it to the libraries listed below
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆60Updated 7 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆61Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆67Updated last week
- Enable cheminformatics and quantum chemistry☆74Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 6 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- ☆29Updated 9 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated 3 weeks ago
- Atoms In Molecules Neural Network Potential☆104Updated 5 years ago
- 📐 Symmetry-corrected RMSD in Python☆97Updated 2 weeks ago
- 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…☆53Updated last year
- ☆51Updated last week
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆67Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- OpenMM plugin to interface with PLUMED☆66Updated 2 months ago
- A cross-platform application for visualization of molecular databases.☆33Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆47Updated 3 weeks ago
- Example scripts using the CSD Python API☆72Updated last week
- ☆64Updated last year
- A package for all physics based/related models☆49Updated 7 months ago
- ☆46Updated 8 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆95Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆23Updated this week
- Synthetic Bayesian Classification☆41Updated 4 years ago
- Δ-QML for medicinal chemistry☆99Updated this week
- Best practice document for alchemical free energy calculations going to livecoms journal☆71Updated 2 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆81Updated 3 months ago