greglandrum / rdkit_blogLinks
RDKit related blog posts, notebooks, and data.
☆150Updated this week
Alternatives and similar repositories for rdkit_blog
Users that are interested in rdkit_blog are comparing it to the libraries listed below
Sorting:
- A python package for chemical space visualization.☆149Updated 11 months ago
- Scoring of shape and ESP similarity with RDKit☆229Updated 3 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆153Updated 2 years ago
- Some useful RDKit functions☆212Updated last week
- Molecule Validation and Standardization☆176Updated 5 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆182Updated 6 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆259Updated 6 months ago
- Implementations of different GNNs from scratch for chemists☆156Updated 2 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆201Updated 10 months ago
- Python for chemoinformatics☆113Updated 4 years ago
- ☆108Updated 4 years ago
- De Novo Drug Design with RNNs and Transformers☆160Updated last month
- ai_in_chemistry_workshop☆78Updated last year
- A Python package for processing molecules with RDKit in scikit-learn☆208Updated last week
- 3D pharmacophore signatures and fingerprints☆111Updated 6 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Simple RDKit molecule editor GUI using PySide☆165Updated 10 months ago
- Simple package for fast molecular similarity searches☆157Updated 2 months ago
- ☆91Updated 3 years ago
- rdkit scripts making life easier☆75Updated this week
- ☆91Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆200Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆151Updated 2 years ago
- ChEMBL database structure pipelines☆228Updated last week
- scikit-learn classes for molecular vectorization using RDKit☆197Updated last month
- ☆77Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated 3 weeks ago
- Thompson Sampling☆78Updated 6 months ago