ecrl / padelpyLinks
A Python wrapper for PaDEL-Descriptor software
☆210Updated 3 months ago
Alternatives and similar repositories for padelpy
Users that are interested in padelpy are comparing it to the libraries listed below
Sorting:
- ChEMBL database structure pipelines☆212Updated 11 months ago
- Tutorials to learn how to work with the RDKit☆292Updated 2 years ago
- Some useful RDKit functions☆198Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆242Updated 2 months ago
- CReM: chemically reasonable mutations framework☆236Updated last month
- Descriptor computation(chemistry) and (optional) storage for machine learning☆265Updated 9 months ago
- a molecular descriptor calculator☆417Updated last year
- Molecule Validation and Standardization☆174Updated 5 years ago
- RDKit related blog posts, notebooks, and data.☆143Updated last week
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆240Updated 2 years ago
- scikit-learn classes for molecular vectorization using RDKit☆192Updated 2 months ago
- Scoring of shape and ESP similarity with RDKit☆221Updated 4 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆202Updated 2 weeks ago
- Python for chemoinformatics☆113Updated 4 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆149Updated 2 years ago
- add-on to plotly which show molecule images on mouseover!☆255Updated last year
- Interactive molecule viewer for 2D structures☆223Updated last week
- De Novo Drug Design with RNNs and Transformers☆147Updated 8 months ago
- active learning for accelerated high-throughput virtual screening☆188Updated last year
- Software package for computer aided synthesis planning☆233Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆434Updated 2 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆190Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆185Updated 3 years ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆269Updated last year
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆172Updated 3 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆192Updated last week
- A python package for chemical space visualization.☆146Updated 7 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆194Updated 6 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆314Updated last year