jaimergp / autodocktools-prepare-py3kLinks
Python 3 fork for the preparation scripts contained in AutoDockTools
☆20Updated 4 years ago
Alternatives and similar repositories for autodocktools-prepare-py3k
Users that are interested in autodocktools-prepare-py3k are comparing it to the libraries listed below
Sorting:
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆47Updated 5 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆33Updated 2 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated last month
- pythonic interface to virtual screening software☆91Updated 2 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated 2 weeks ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- ☆56Updated last year
- ☆23Updated 5 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated last week
- ☆52Updated 6 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆35Updated last year
- ☆25Updated last year
- ☆28Updated 6 months ago
- Protein surface topographical mapping tool☆28Updated 2 years ago
- ☆17Updated last year
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆22Updated 4 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆44Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 5 months ago