SENSAAS / sensaasLinks
Shape-based alignment of molecules using 3D point-based representation
☆22Updated last year
Alternatives and similar repositories for sensaas
Users that are interested in sensaas are comparing it to the libraries listed below
Sorting:
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Tautomer ratios in solution☆26Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 5 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆18Updated 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
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated last month
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 2 months ago
- Python toolkit for pre- and post-processing of FMO calculations☆13Updated 2 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- A Python toolbox to work with molecular similarity☆43Updated 3 months ago
- ☆35Updated last year
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- faster docking☆19Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆24Updated 2 years ago
- ☆28Updated last year
- ☆18Updated 2 years ago
- ☆20Updated 4 years ago
- Python API for Pharmer☆12Updated 6 years ago