mordred-descriptor / mordred-webLinks
mordred web interface
☆16Updated 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
Sorting:
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 9 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆22Updated 2 months ago
- ☆17Updated 4 years ago
- Machine Learning model for molecular micro-pKa prediction☆43Updated 10 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated last week
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Automatic MARTINI parametrization of small organic molecules☆67Updated 2 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- ☆71Updated 7 months ago
- Martini 3 small-molecule database☆62Updated 11 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- ☆65Updated 2 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆127Updated last month
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆44Updated last month
- A python package for chemical space visualization.☆145Updated 7 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆112Updated last month
- ☆76Updated 2 years ago
- A Python package for calculating molecular features☆178Updated 3 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 4 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated last year
- Atoms In Molecules Neural Network Potential☆106Updated 5 years ago
- Enable cheminformatics and quantum chemistry☆75Updated last year
- MDANCE is a flexible n-ary clustering package for all applications.☆69Updated 3 weeks ago
- ☆27Updated last year
- Example scripts using the CSD Python API☆75Updated 2 weeks ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆37Updated last month