rdkit / UGM_2019
☆16Updated 5 years ago
Alternatives and similar repositories for UGM_2019:
Users that are interested in UGM_2019 are comparing it to the libraries listed below
- ☆32Updated 4 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 10 months ago
- faster docking☆19Updated 3 years ago
- 3D diverse conformers generation using rdkit☆23Updated 2 years ago
- docking visualization with py3dmol and streamlit☆23Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- ☆44Updated 4 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆28Updated last year
- ☆17Updated last year
- cime public repository☆33Updated 2 years ago
- ☆22Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Create molecular hashes☆27Updated 5 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- Practical Cheminformatics Blog Posts☆57Updated this week
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 4 years ago
- ☆36Updated last year
- ☆10Updated last year
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆30Updated 4 years ago