patonlab / DBSTEP
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
☆50Updated 2 months ago
Alternatives and similar repositories for DBSTEP:
Users that are interested in DBSTEP are comparing it to the libraries listed below
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆41Updated this week
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆63Updated last month
- ☆61Updated last month
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆38Updated 4 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆57Updated last year
- OpenMM plugin to interface with PLUMED☆60Updated 2 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆63Updated last year
- Example scripts using the CSD Python API☆63Updated 3 weeks ago
- ☆73Updated last year
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆33Updated 3 years ago
- tmQM dataset files☆46Updated 5 months ago
- Enable cheminformatics and quantum chemistry☆72Updated last year
- Prediction molecular structure from NMR spectra☆26Updated 10 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆43Updated 3 years ago
- ☆64Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆122Updated last month
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆101Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 6 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 6 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated this week
- Automatic MARTINI parametrization of small organic molecules☆63Updated 2 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 9 months ago