mordred-descriptor / mordred-web
mordred web interface
☆13Updated 2 years ago
Alternatives and similar repositories for mordred-web:
Users that are interested in mordred-web are comparing it to the libraries listed below
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆52Updated 4 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆44Updated 4 years ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 6 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated 2 weeks ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Different run and analysis scripts as described in the research guides.☆13Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆28Updated 9 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆44Updated last week
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆35Updated 3 years ago
- ☆26Updated 9 months ago
- ☆64Updated last year
- ☆15Updated 3 years ago
- Martini 3 small-molecule database☆58Updated 7 months ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- ☆62Updated 3 months ago
- Tools, tutorials, and wiki for GROMACS☆20Updated 4 years ago
- ☆73Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 8 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆31Updated 5 years ago
- Automatic MARTINI parametrization of small organic molecules☆66Updated 4 months ago
- Molecular machine learning toolkit☆27Updated 3 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆66Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 4 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆106Updated 2 months ago
- Platforms to predict reactivity for substitution reactions.☆18Updated 3 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆31Updated last year