pstjohn / bdeLinks
utilities for calculating bond dissociation energies
☆37Updated 3 years ago
Alternatives and similar repositories for bde
Users that are interested in bde are comparing it to the libraries listed below
Sorting:
- CAlculation of NMR Chemical Shifts using Deep LEarning☆64Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- Machine learning predictions of bond dissociation energy☆67Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆56Updated last year
- Example scripts using the CSD Python API☆86Updated last month
- Δ-QML for medicinal chemistry☆105Updated 9 months ago
- tmQM dataset files☆63Updated 10 months ago
- A package for all physics based/related models☆54Updated last year
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆119Updated 2 months ago
- ☆158Updated last year
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated last week
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆68Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- CGRs, molecules and reactions manipulation☆51Updated 3 years ago
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆86Updated 5 months ago
- AIMNet-NSE model☆47Updated 2 years ago
- The official repository of Uni-pKa☆92Updated 10 months ago
- Draw molecules with plotly!☆53Updated last month
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- A Python package for calculating molecular features☆216Updated 3 weeks ago
- 📐 Symmetry-corrected RMSD in Python☆110Updated last month
- ☆35Updated 6 months ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆63Updated last month
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- ☆17Updated 4 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆105Updated last year
- A python package for chemical space visualization.☆150Updated last year