choderalab / neutromeratioLinks
Tautomer ratios in solution
☆26Updated 3 years ago
Alternatives and similar repositories for neutromeratio
Users that are interested in neutromeratio are comparing it to the libraries listed below
Sorting:
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆44Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last month
- ☆45Updated 4 years ago
- Models trained on the SPICE dataset☆10Updated 2 years ago
- faster docking☆19Updated 4 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 3 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 weeks ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆17Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 7 months ago
- ☆17Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated last month
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 7 months ago
- ☆28Updated 2 months ago
- ☆29Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year