UnixJunkie / smi2sdf3d
3D diverse conformers generation using rdkit
☆23Updated 2 years ago
Alternatives and similar repositories for smi2sdf3d:
Users that are interested in smi2sdf3d are comparing it to the libraries listed below
- chemalot: a command-line cheminformatics open-source package☆37Updated last year
- RF-Score-VS binary☆30Updated 6 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- ☆86Updated last year
- ☆44Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆43Updated this week
- Computational Chemistry Workflows☆54Updated 2 years ago
- An open library to work with pharmacophores.☆44Updated last year
- ☆32Updated 4 years ago
- Remove effects of truncated side-products from read count data of a DNA-encoded library.☆26Updated 4 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated 3 weeks ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- Thompson Sampling☆60Updated last month
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated 4 months ago
- Kinase-focused fragment library☆64Updated 2 weeks ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 6 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆39Updated last year
- ☆17Updated last year
- faster docking☆19Updated 3 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆23Updated 6 years ago
- ☆25Updated last year
- ☆51Updated last week
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 10 months ago
- ☆20Updated last year
- ☆26Updated 8 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated 11 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆40Updated last week