PatWalters / useful_rdkit_utilsLinks
Some useful RDKit functions
☆203Updated 2 weeks ago
Alternatives and similar repositories for useful_rdkit_utils
Users that are interested in useful_rdkit_utils are comparing it to the libraries listed below
Sorting:
- Scoring of shape and ESP similarity with RDKit☆226Updated last month
- A script to run structural alerts using the RDKit and ChEMBL☆147Updated 2 years ago
- CReM: chemically reasonable mutations framework☆245Updated last month
- A Python package for processing molecules with RDKit in scikit-learn☆206Updated last week
- ChEMBL database structure pipelines☆223Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆252Updated 4 months ago
- scikit-learn classes for molecular vectorization using RDKit☆193Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆198Updated 8 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆180Updated 4 months ago
- Molecule Validation and Standardization☆175Updated 5 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆197Updated last week
- RDKit related blog posts, notebooks, and data.☆143Updated last week
- Implementations of different GNNs from scratch for chemists☆149Updated 2 weeks ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆210Updated last month
- De Novo Drug Design with RNNs and Transformers☆151Updated 10 months ago
- QSARtuna: QSAR model building with the optuna framework☆138Updated 11 months ago
- A python package for chemical space visualization.☆148Updated 9 months ago
- ☆95Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆198Updated last year
- add-on to plotly which show molecule images on mouseover!☆256Updated last year
- Python for chemoinformatics☆114Updated 4 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆187Updated 3 years ago
- BitBIRCH clustering algorithm☆102Updated 2 weeks ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆47Updated last month
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆166Updated 2 weeks ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆158Updated last month
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆123Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆194Updated 2 years ago
- ☆167Updated 3 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆241Updated 2 years ago