45 skills found · Page 1 of 2
AstraZeneca / ChemicalxA PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
reymond-group / SmilesDrawerA small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
Kohulan / DECIMER Image TransformerDECIMER Image Transformer is a deep-learning-based tool designed for automated recognition of chemical structure images. Leveraging transformer architectures, the model converts chemical images into SMILES strings, enabling the digitization of chemical data from scanned documents, literature, and patents.
pcko1 / Deep Drug CoderA tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
pckroon / PysmilesA lightweight python-only library for reading and writing SMILES strings
Acylation / Obsidian ChemChemistry support for Obsidian. Rendering SMILES strings into chemistry structures.
undeadpixel / Reinvent RandomizedRecurrent Neural Network using randomized SMILES strings to generate molecules
molML / S4 For De Novo Drug DesignThe official codebase of the paper "Chemical language modeling with structured state space sequence models"
rasbt / SmiliteA Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database
basf / AutoadsorbateChemical intuition for surface science in a package.
Bayer-Group / XsmilesVisualize atom and non-atom attributions and SMILES strings
Ramprasad-Group / PSPPSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
Aropha / Get Chemical Smiles By Cas Or NameGet chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.
snu-lcbc / Atom In SMILESAtom-in-SMILES tokenizer for SMILES strings.
Ramprasad-Group / Canonicalize PsmilesTool for the canonicalization of Polymer SMILES (P🙂) strings
undeadpixel / Reinvent Gdb13A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13
kevinshen56714 / Emc PypiPython interface for Enhanced Monte Carlo (EMC)
pythonpanda / Coulomb MatrixA Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoked at the end of the script to classify molecules using SVM.
ClapeyronThermo / GCIdentifier.jltools to perform group contribution (GC) identification, given the SMILES of a compound
Knowledgator / Chemical ConvertersEncoder-decoders for translating different chemical formats.
