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
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 3 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- ☆15Updated 3 years ago
- Machine Learning model for molecular micro-pKa prediction☆39Updated 5 months ago
- ☆73Updated last year
- ☆64Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆33Updated 7 months ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆64Updated this week
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆28Updated 8 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆33Updated 3 years ago
- Molecular machine learning toolkit☆26Updated 3 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆36Updated last year
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆44Updated 2 weeks ago
- ☆26Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- Example scripts using the CSD Python API☆68Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆65Updated last year
- Enable cheminformatics and quantum chemistry☆72Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆37Updated 3 weeks ago
- Automatic MARTINI parametrization of small organic molecules☆65Updated 3 months ago
- ☆61Updated 2 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆122Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆43Updated 4 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆62Updated 2 months ago
- ☆48Updated 2 weeks ago