patonlab / DBSTEPLinks
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
☆54Updated 6 months ago
Alternatives and similar repositories for DBSTEP
Users that are interested in DBSTEP are comparing it to the libraries listed below
Sorting:
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆47Updated last week
- tmQM dataset files☆53Updated 2 months ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last month
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 10 months ago
- Example scripts using the CSD Python API☆73Updated 3 weeks ago
- ☆66Updated 5 months ago
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago
- QM-based enzyme model generation and validation.☆12Updated 8 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated 2 weeks ago
- Automatic MARTINI parametrization of small organic molecules☆66Updated last week
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 11 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆110Updated last week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 weeks ago
- ☆65Updated last year
- Martini 3 small-molecule database☆60Updated 9 months ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 8 months ago
- mordred web interface☆14Updated 2 years ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆35Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- MLP training for molecular systems☆47Updated last week
- A Python package for calculating molecular features☆172Updated 3 weeks ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆69Updated last year
- ☆17Updated 4 years ago
- OpenMM plugin to interface with PLUMED☆66Updated 3 months 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 last month
- AI-enhanced computational chemistry☆91Updated 2 weeks ago