greglandrum / rdkit_blogLinks
RDKit related blog posts, notebooks, and data.
☆152Updated 3 weeks ago
Alternatives and similar repositories for rdkit_blog
Users that are interested in rdkit_blog are comparing it to the libraries listed below
Sorting:
- Scoring of shape and ESP similarity with RDKit☆233Updated 4 months ago
- A python package for chemical space visualization.☆150Updated last year
- Molecule Validation and Standardization☆179Updated 5 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆267Updated 7 months ago
- Some useful RDKit functions☆213Updated this week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆202Updated 11 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆96Updated 2 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆154Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated 2 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆184Updated last week
- 3D pharmacophore signatures and fingerprints☆111Updated 8 months ago
- Simple package for fast molecular similarity searches☆160Updated 4 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆210Updated this week
- Python for chemoinformatics☆112Updated 4 years ago
- De Novo Drug Design with RNNs and Transformers☆162Updated this week
- Implementations of different GNNs from scratch for chemists☆161Updated 2 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- Compilation of chemoinformatics and machine learning techniques☆62Updated 5 months ago
- ☆62Updated 9 months ago
- rdkit scripts making life easier☆77Updated 3 weeks ago
- ☆110Updated 4 years ago
- scikit-learn classes for molecular vectorization using RDKit☆198Updated 2 months ago
- ai_in_chemistry_workshop☆78Updated last year
- Simple RDKit molecule editor GUI using PySide☆167Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆128Updated 2 years ago
- active learning for accelerated high-throughput virtual screening☆198Updated last year
- ☆77Updated 2 years ago
- ☆91Updated 3 years ago
- LillyMol Public Code☆129Updated 4 months ago