UnixJunkie / smi2sdf3d
3D diverse conformers generation using rdkit
☆23Updated 3 years ago
Alternatives and similar repositories for smi2sdf3d:
Users that are interested in smi2sdf3d are comparing it to the libraries listed below
- RF-Score-VS binary☆31Updated 6 years ago
- An open library to work with pharmacophores.☆45Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated last week
- chemalot: a command-line cheminformatics open-source package☆37Updated last year
- Kinase-focused fragment library☆65Updated 3 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆28Updated this week
- ☆73Updated last year
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- ☆32Updated 3 weeks ago
- ☆45Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- ☆89Updated 2 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated last year
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated 3 months ago
- Thompson Sampling☆66Updated this week
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆46Updated 4 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last month
- Computational Chemistry Workflows☆54Updated 2 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆17Updated 4 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆38Updated last year
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆34Updated last year