choderalab / neutromeratio
Tautomer ratios in solution
☆25Updated 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
- ☆16Updated last year
- ☆43Updated 3 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆12Updated 6 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆24Updated last month
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆24Updated 5 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Models trained on the SPICE dataset☆10Updated 2 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆23Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- ☆16Updated 2 years ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆29Updated 2 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- ☆10Updated 6 years ago
- Protein surface topographical mapping tool☆28Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last month
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆30Updated 2 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆13Updated last year
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago