yanfeiguan / QM_descriptors_calculationLinks
☆17Updated 4 years ago
Alternatives and similar repositories for QM_descriptors_calculation
Users that are interested in QM_descriptors_calculation are comparing it to the libraries listed below
Sorting:
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆24Updated 7 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Platforms to predict reactivity for substitution reactions.☆21Updated 4 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆63Updated 2 years ago
- CGRs, molecules and reactions manipulation☆51Updated 3 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated 2 months ago
- Machine Learning model for molecular micro-pKa prediction☆49Updated last year
- ☆77Updated 2 years ago
- Mordred port in cpp☆53Updated 11 months ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 9 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆51Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆79Updated 7 months ago
- Molecular Library Toolbox☆63Updated this week
- Open-source tool for synthons-based library design.☆85Updated last year
- mordred web interface☆16Updated 3 years ago
- tmQM dataset files☆63Updated 10 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆87Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated last week
- A package for all physics based/related models☆54Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- ☆37Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆35Updated last year
- The official repository of Uni-pKa☆91Updated 9 months ago
- Generate images of molecules and their properties for use in presentations and reports☆44Updated 3 years ago
- ☆35Updated 6 months ago