SENSAAS / sensaas
Shape-based alignment of molecules using 3D point-based representation
☆21Updated last year
Alternatives and similar repositories for sensaas:
Users that are interested in sensaas are comparing it to the libraries listed below
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Tautomer ratios in solution☆25Updated 3 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆17Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Python API for Pharmer☆12Updated 5 years ago
- ☆34Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆23Updated 3 years ago
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Models trained on the SPICE dataset☆10Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated 3 weeks ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated 3 weeks ago
- ☆45Updated 4 years ago
- ☆15Updated 8 years ago
- faster docking☆19Updated 4 years ago
- ☆43Updated 3 years ago
- Protein surface topographical mapping tool☆27Updated last year
- Multiscale Simulation Tool for Backmapping☆16Updated 3 weeks ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆24Updated 4 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 3 weeks ago
- ☆16Updated 2 years ago