ecrl / padelpy
A Python wrapper for PaDEL-Descriptor software
☆199Updated last week
Alternatives and similar repositories for padelpy:
Users that are interested in padelpy are comparing it to the libraries listed below
- ChEMBL database structure pipelines☆201Updated 8 months ago
- Some useful RDKit functions☆169Updated last month
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆231Updated 3 months ago
- Scoring of shape and ESP similarity with RDKit☆214Updated last month
- a molecular descriptor calculator☆399Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆408Updated this week
- Descriptor computation(chemistry) and (optional) storage for machine learning☆256Updated 6 months ago
- Interactive molecule viewer for 2D structures☆219Updated last year
- CReM: chemically reasonable mutations framework☆231Updated last month
- RDKit related blog posts, notebooks, and data.☆136Updated this week
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆233Updated 2 years ago
- De Novo Drug Design with RNNs and Transformers☆140Updated 5 months ago
- Molecule Validation and Standardization☆170Updated 5 years ago
- scikit-learn classes for molecular vectorization using RDKit☆185Updated last month
- ☆351Updated last year
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆189Updated 2 years ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆147Updated this week
- Tutorials to learn how to work with the RDKit☆284Updated 2 years ago
- A python package for chemical space visualization.☆141Updated 4 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆191Updated last week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆188Updated last year
- rdkit总结与实践☆228Updated 4 years ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆176Updated 3 years ago
- add-on to plotly which show molecule images on mouseover!☆254Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆180Updated 3 weeks ago
- Python for chemoinformatics☆110Updated 4 years ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆169Updated 2 weeks ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆175Updated 3 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆114Updated 2 years ago