pckroon / pysmiles
A lightweight python-only library for reading and writing SMILES strings
☆152Updated last week
Alternatives and similar repositories for pysmiles:
Users that are interested in pysmiles are comparing it to the libraries listed below
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆230Updated last year
- ChEMBL database structure pipelines☆198Updated 6 months ago
- Molecule Validation and Standardization☆170Updated 4 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆137Updated last year
- Scoring of shape and ESP similarity with RDKit☆212Updated 2 weeks ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆178Updated 3 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆113Updated last year
- ⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit☆132Updated this week
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆195Updated last year
- molfeat - the hub for all your molecular featurizers☆199Updated 4 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆253Updated 5 months ago
- CReM: chemically reasonable mutations framework☆226Updated last week
- MoleculeKit: Your favorite molecule manipulation kit☆217Updated last week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆186Updated 2 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆147Updated 2 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆149Updated 5 months ago
- Simple package for fast molecular similarity searches☆126Updated 2 months ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆263Updated 2 years ago
- Interactive molecule viewer for 2D structures☆218Updated last year
- Some useful RDKit functions☆156Updated last week
- Explainer for black box models that predict molecule properties☆324Updated last week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆172Updated this week
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆88Updated 2 years ago
- A Python package for processing molecules with RDKit in scikit-learn☆181Updated this week
- scikit-learn classes for molecular vectorization using RDKit☆166Updated 3 weeks ago
- A python package for chemical space visualization.☆139Updated 3 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆163Updated 2 weeks ago
- Interaction Fingerprints for protein-ligand complexes and more☆396Updated this week
- A package to identify matched molecular pairs and use them to predict property changes.☆223Updated 2 months ago
- add-on to plotly which show molecule images on mouseover!☆252Updated 11 months ago