GitHub topics: smiles-strings
basf/autoadsorbate
Chemical intuition for surface science in a package.
Language: Jupyter Notebook - Size: 6.11 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 36 - Forks: 5
AstraZeneca/chemicalx
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
Language: Python - Size: 20.4 MB - Last synced at: 1 day ago - Pushed at: almost 2 years ago - Stars: 747 - Forks: 95
ClapeyronThermo/GCIdentifier.jl
tools to perform group contribution (GC) identification, given the SMILES of a compound
Language: Julia - Size: 862 KB - Last synced at: 5 days ago - Pushed at: 25 days ago - Stars: 20 - Forks: 4
Ramprasad-Group/PSP
PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
Language: Jupyter Notebook - Size: 5.34 MB - Last synced at: 15 days ago - Pushed at: about 1 year ago - Stars: 39 - Forks: 15
pckroon/pysmiles
A lightweight python-only library for reading and writing SMILES strings
Language: Python - Size: 286 KB - Last synced at: 28 days ago - Pushed at: 4 months ago - Stars: 155 - Forks: 21
molML/deep-cocrystal
The official codebase of the paper "Deep Supramolecular Language Processing for Co-crystal Prediction"
Language: PureBasic - Size: 45.4 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 5 - Forks: 0
scbirlab/lchemme
🚄 Training and applying large chemistry models for embeddings.
Language: Python - Size: 111 KB - Last synced at: 15 days ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0
scbirlab/schemist
⬢⬢⬢ Organizing and processing tables of chemical structures.
Language: Python - Size: 267 KB - Last synced at: about 1 month ago - Pushed at: 5 months ago - Stars: 2 - Forks: 0
DaoyuanLi2816/Molecule-Generator
Variational Autoencoder (VAE)-based molecular SMILES string generator
Language: Python - Size: 617 KB - Last synced at: 8 days ago - Pushed at: 3 months ago - Stars: 12 - Forks: 4
GeekDruggist/drug_search_engine
This Streamlit app allows you to search for the most "druglike" molecules basing on the "Rule of five"
Language: Python - Size: 350 KB - Last synced at: 2 months ago - Pushed at: about 3 years ago - Stars: 1 - Forks: 0
molML/chemical-language-processing-for-bioactivity-prediction
The official codebase for the paper "A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction"
Language: Python - Size: 66.3 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 8 - Forks: 2
kevinshen56714/emc-pypi
Python interface for Enhanced Monte Carlo (EMC)
Language: Perl - Size: 35.5 MB - Last synced at: 4 days ago - Pushed at: about 1 month ago - Stars: 19 - Forks: 0
Gabriel-Grechuk/smiles-render-web
Online tool to help creating images from molecule SMILES.
Language: TypeScript - Size: 253 KB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 1 - Forks: 0
davidlorenzana/smilez
Smilez is a simple compression library for SMILES strings.
Language: C - Size: 58.6 KB - Last synced at: 6 months ago - Pushed at: over 3 years ago - Stars: 6 - Forks: 2
volvox292/mass2smiles
deep learning based prediction of structures and functional groups from MS/MS spectra
Language: Jupyter Notebook - Size: 2.4 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 10 - Forks: 2
mathcom/MolBit
De novo Drug Design via Binary Representations of SMILES for avoiding the Posterior Collapse Problem (BIBM 2021)
Language: Jupyter Notebook - Size: 4.58 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 7 - Forks: 2
DrKenReid/VAE-for-Molecule-Discovery
A Variational Autoencoder in Google Colab to generate and visualize novel molecular structures for potential drug discovery applications, using the QM9 dataset and SMILES representation.
Language: Jupyter Notebook - Size: 32.2 KB - Last synced at: about 2 months ago - Pushed at: 11 months ago - Stars: 2 - Forks: 0
dangnh0611/kaggle_leash_belka
11th place solution of NeurIPS 2024 - Predict New Medicines with BELKA competition on Kaggle: https://www.kaggle.com/competitions/leash-BELKA
Language: Jupyter Notebook - Size: 7.69 MB - Last synced at: 4 months ago - Pushed at: about 1 year ago - Stars: 7 - Forks: 2
tjkessler/smiles-autoencoder
Autoencoder for SMILES strings
Language: Python - Size: 37.1 KB - Last synced at: 2 days ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
jcorreia11/SMILESAugmentation
SMILES, SELFIES and Reaction SMILES augmentation using RDKit
Language: Python - Size: 50.8 KB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 5 - Forks: 1
lina196/scaffold-structures-rdkit
Search by SMILES of interest and highlight Scaffolds (Rs)
Size: 0 Bytes - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 0 - Forks: 0
funcompbio/assignment-6
Assignment 6 for the FCB subject at UPF
Size: 355 KB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0
Mblakey/wiswesser
Wiswesser Line Notation Project
Language: C++ - Size: 138 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 1 - Forks: 1
Aropha/get-chemical-smiles-by-cas-or-name
Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.
Language: Jupyter Notebook - Size: 28.3 KB - Last synced at: 9 months ago - Pushed at: over 3 years ago - Stars: 28 - Forks: 6
smritivaidyanathan/BioAffinix
Bio-cheminformatics project in progress to predict small molecule inhibitory potential (IC50) against 11β-HSD1
Language: Python - Size: 10.7 KB - Last synced at: 16 days ago - Pushed at: 11 months ago - Stars: 0 - Forks: 0
paulat0grant/ACST
Python codes of ASCII Text Based Chemical Structure Tuner (ACST): String Reversal Mechanism for SMILES Notation.
Language: Python - Size: 111 KB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 0 - Forks: 0
molML/s4-for-de-novo-drug-design
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
Language: HTML - Size: 27.4 MB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 41 - Forks: 3
jtd1g16/HLC_Prediction
Prediction of Henry’s Law Constants using descriptors calculated from simple molecular representations
Language: Fortran - Size: 18.9 MB - Last synced at: 11 months ago - Pushed at: over 5 years ago - Stars: 2 - Forks: 0
pcko1/Deep-Drug-Coder
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
Language: Python - Size: 116 MB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 183 - Forks: 54
KylleV/SMILES-Mapper
Small web-app allowing interactive vizualization of how chemical string and files like SMILES, InChi and .mol/.sdf are created
Language: JavaScript - Size: 362 KB - Last synced at: 4 months ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
TienNguyen93/drug-discovery
Drug discovery with ML and DL approach
Language: Jupyter Notebook - Size: 238 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
MauricioCafiero/ChemistryAutoencoders_and_GenerativeModels
A collections of basic autoencoders and Generative models for chemistry
Language: Jupyter Notebook - Size: 358 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
Knowledgator/chemical-converters
Encoder-decoders for translating different chemical formats.
Language: Python - Size: 20.8 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 4 - Forks: 0
kayneong/LogP-Prediction
Prediction of LogP from SMILES datasets of chemical molecules
Language: Jupyter Notebook - Size: 1.68 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
brendaferrari/PepToCodes
Script developed to transform the amino acid smiles to one letter code for later analysis
Language: Python - Size: 234 KB - Last synced at: almost 2 years ago - Pushed at: over 3 years ago - Stars: 3 - Forks: 0
AndreaTorti-01/MolCompPresentation
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
Size: 2.93 KB - Last synced at: over 1 year ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0
zhaoqy1996/TCIT_thermo
Taffi component increment theory used to predict enthalpy of formation, standard entropy and heat capacity.
Language: Python - Size: 12.5 MB - Last synced at: about 2 years ago - Pushed at: about 3 years ago - Stars: 4 - Forks: 0
MoleculeTransformers/moleculenet-smiles-bert-mixup
Training pre-trained BERT language model on molecular SMILES from the Molecule Net benchmark by leveraging mixup and enumeration augmentations.
Language: Python - Size: 43 KB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 1
IoDiakou/Automatic-collection-of-drugs-for-specific-target-from-ChEMBL
Code to retrieve drugs against a desired target using the ChEMBL database API
Language: Python - Size: 17.6 KB - Last synced at: over 2 years ago - Pushed at: over 2 years ago - Stars: 1 - Forks: 0
tjkessler/smiles-encoder
One-hot encoding for simple molecular-input line-entry system (SMILES) strings
Language: Python - Size: 31.3 KB - Last synced at: 3 days ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0
ML4Science2023/SlytherinSeers
All the codes used by team "SlytherinSeers" are available here.
Language: Python - Size: 81.1 KB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 1
mattravenhall/BinaryStringClassifier
Binary string classification of SMILES with an LSTM
Language: Python - Size: 163 KB - Last synced at: 8 months ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 1
davidjtoomer/RetroCHEM
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
Language: C++ - Size: 453 KB - Last synced at: over 2 years ago - Pushed at: about 5 years ago - Stars: 2 - Forks: 3
wwydmanski/molecular-optimization
A transformer-based molecular optimization framework. Optimize any molecule using an arbitrary scoring function while maintaining its integrity and purpose.
Language: Jupyter Notebook - Size: 7.22 MB - Last synced at: over 2 years ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0
bobbylight/random-acts-of-kinase
A web application to track the kinase research done by the SGC.
Language: Java - Size: 8.27 MB - Last synced at: 4 months ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 0
