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:
- RDKit code for the JCIM article☆17Updated 12 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- ☆32Updated 9 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 5 years ago
- The code for the QuickVina homepage.☆36Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- ☆17Updated 3 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆28Updated 8 months ago
- DeltaVina scoring function☆42Updated 8 years ago
- Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)☆13Updated 8 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 2 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- ☆47Updated 5 years ago
- Remove effects of truncated side-products from read count data of a DNA-encoded library.☆28Updated 5 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Updated 4 years ago
- Extended Connectivity Interaction Features☆31Updated 4 years ago
- ☆55Updated last month
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆31Updated 6 years ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Updated 4 years ago