choderalab / neutromeratioLinks
Tautomer ratios in solution
☆26Updated 4 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☆22Updated last year
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆19Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- faster docking☆19Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- ☆17Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 3 weeks ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 2 months ago
- ☆28Updated 7 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- ☆31Updated 2 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆30Updated 4 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆31Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 8 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- ☆44Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆44Updated 2 months ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 5 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 5 months ago
- Multiscale Simulation Tool for Backmapping☆22Updated 3 months ago