greglandrum / rdkit_blogLinks
RDKit related blog posts, notebooks, and data.
☆143Updated 2 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:
- Molecule Validation and Standardization☆174Updated 5 years ago
- Scoring of shape and ESP similarity with RDKit☆224Updated 3 weeks ago
- A python package for chemical space visualization.☆149Updated 8 months ago
- Some useful RDKit functions☆201Updated 2 weeks ago
- A script to run structural alerts using the RDKit and ChEMBL☆147Updated 2 years ago
- Python for chemoinformatics☆114Updated 4 years ago
- rdkit scripts making life easier☆70Updated 2 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆196Updated 7 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆180Updated 3 months ago
- Implementations of different GNNs from scratch for chemists☆147Updated 2 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated 2 weeks ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆91Updated 5 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆245Updated 3 months ago
- ☆91Updated 3 years ago
- Simple RDKit molecule editor GUI using PySide☆159Updated 8 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆149Updated 2 years ago
- scikit-learn classes for molecular vectorization using RDKit☆193Updated 3 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆191Updated last year
- The graph-convolutional neural network for pka prediction☆85Updated last year
- ☆76Updated 2 years ago
- ChEMBL database structure pipelines☆219Updated last week
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- QSARtuna: QSAR model building with the optuna framework☆136Updated 10 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆194Updated last year
- Benchmark set for relative free energy calculations.☆113Updated last year
- ☆105Updated 4 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆157Updated last month
- 3D pharmacophore signatures and fingerprints☆107Updated 4 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆186Updated 3 years ago