A lightweight python-only library for reading and writing SMILES strings
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Updated
May 21, 2024 - Python
A lightweight python-only library for reading and writing SMILES strings
Wiswesser Line Notation Project
tools to perform group contribution (GC) identification, given the SMILES of a compound
⬢⬢⬢ Organizing and processing tables of chemical structures.
QSARtuna: QSAR model building with the optuna framework
Python interface for Enhanced Monte Carlo (EMC)
A collections of basic autoencoders and Generative models for chemistry
Encoder-decoders for translating different chemical formats.
deep learning based prediction of structures and functional groups from MS/MS spectra
PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
Prediction of LogP from SMILES datasets of chemical molecules
Assignment 6 for the FCB subject at UPF
Python codes of ASCII Text Based Chemical Structure Tuner (ACST): String Reversal Mechanism for SMILES Notation.
This repository serves as a comprehensive toolkit for performing cheminformatics calculations in the context of drug discovery. It provides a range of algorithms, tools, and code snippets tailored to assist researchers and professionals working in the field of pharmaceuticals and drug development.
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
This project implements a high-performance lossless codec for SMILES strings, designed for efficient compression and decompression. It's compatible with CUDA and AMD's HIP framework
One-hot encoding for simple molecular-input line-entry system (SMILES) strings
Code to retrieve drugs against a desired target using the ChEMBL database API
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
All the codes used by team "SlytherinSeers" are available here.
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