UnixJunkie / smi2sdf3dLinks
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
Sorting:
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- ☆32Updated 9 months ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 4 years ago
- ☆14Updated 7 months ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Updated 4 years ago
- Remove effects of truncated side-products from read count data of a DNA-encoded library.☆28Updated 5 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)☆13Updated 8 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Updated 5 years ago
- ☆29Updated 9 months ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- faster docking☆19Updated 4 years ago
- ☆35Updated last year
- Computational Chemistry Workflows☆56Updated 3 years ago
- The code for the QuickVina homepage.☆36Updated 3 years ago
- chemalot: a command-line cheminformatics open-source package☆38Updated 2 years ago
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆31Updated 6 years ago
- ☆49Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated 2 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 3 weeks ago
- Updated version of Silicos-it's shape-based alignment tool☆47Updated 4 months ago
- Open-source tool for synthons-based library design.☆85Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- ☆16Updated 6 years ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆34Updated 4 years ago