patonlab / Sterimol
Calculate Sterimol Parameters from Sructure Input/Output Files
☆20Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for Sterimol
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆27Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆49Updated last week
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆18Updated 9 months ago
- Example scripts using the CSD Python API☆60Updated this week
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆37Updated last week
- Machine Learning model for molecular micro-pKa prediction☆32Updated last month
- tmQM dataset files☆46Updated 2 months ago
- ☆64Updated 10 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆41Updated 3 years ago
- ☆59Updated 3 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆61Updated this week
- ☆14Updated 3 years ago
- mordred web interface☆13Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆32Updated 7 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- A system for rapid identification and analysis of metal-organic frameworks☆46Updated 2 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆17Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 4 months ago
- ☆27Updated 3 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆98Updated this week
- AIMNet-NSE model☆42Updated 10 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 5 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆30Updated last year
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆25Updated 3 months ago
- Martini 3 small-molecule database☆54Updated 2 months ago
- Enable cheminformatics and quantum chemistry☆72Updated 10 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆31Updated 3 years ago
- Predicting reaction performance using machine learning☆56Updated 4 years ago
- ☆90Updated 2 months ago