rdkit / UGM_2018Links
2018 RDKit UGM
☆14Updated 6 years ago
Alternatives and similar repositories for UGM_2018
Users that are interested in UGM_2018 are comparing it to the libraries listed below
Sorting:
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 4 years ago
- DeltaVina scoring function☆41Updated 8 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- ☆31Updated 4 months ago
- RF-Score-VS binary☆31Updated 6 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
- ☆17Updated last year
- Molecular standardisation tool☆77Updated 5 years ago
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- ☆13Updated last month
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Python for chemoinformatics☆51Updated 6 years ago
- 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 …☆37Updated 4 years ago
- Contact map analysis for biomolecules; based on MDTraj☆46Updated 8 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆46Updated 4 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- ☆27Updated 3 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 2 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆37Updated 4 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- The code for the QuickVina homepage.☆33Updated 2 years ago