bioinformatica-iib/quimioinformatica

Curso corto -- Quimioinformática en Pytnon (IIB-UNSAM)

Size: 157 MB - Last synced at: about 8 hours ago - Pushed at: about 9 hours ago - Stars: 0 - Forks: 0

rdkit/rdkit

The official sources for the RDKit library

Language: HTML - Size: 201 MB - Last synced at: about 8 hours ago - Pushed at: 1 day ago - Stars: 2,881 - Forks: 912

chemkg/c3p

LLM-generated CHEBI classifiers

Language: Python - Size: 106 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 6 - Forks: 1

idslme/IDSL_MINT

A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data

Language: Python - Size: 972 KB - Last synced at: about 23 hours ago - Pushed at: over 1 year ago - Stars: 20 - Forks: 1

chemosim-lab/ProLIF

Interaction Fingerprints for protein-ligand complexes and more

Language: Python - Size: 11.2 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 403 - Forks: 80

Membrizard/ml_conformer_generator

Shape-constrained molecule generation via Equivariant Diffusion and GCN

Language: Python - Size: 34.5 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 2 - Forks: 0

iktos/molecule-representation

Interactif molecule representations / drawing as react components

Language: TypeScript - Size: 3.1 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 8 - Forks: 1

DrReetuSharma/molapp

Molecular property prediction application.

Language: HTML - Size: 9.77 KB - Last synced at: 6 days ago - Pushed at: 7 days ago - Stars: 1 - Forks: 0

maabuu/posebusters

Plausibility checks for generated molecule poses.

Language: Python - Size: 3.82 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 274 - Forks: 15

ParthivRajesh/DrugSimilarityAnalysis_AutoImmunePancreatitis

Identifying Drugs similar to prednisone for the treatment of Autoimmune Pancreatitis. Tools such as RDKit, KNIME are used, Datasets are extracted for reference and analysis from PubChem. The goal of this project to explore potential drug alternatives using computational tools like KNIME.

Size: 190 KB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 2 - Forks: 0

jhylin/Adverse_drug_reactions

Work-in-progress

Language: Jupyter Notebook - Size: 1.21 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 0 - Forks: 0

branchialspace/BOFS-1

Bismuth Organic Framework Sensor 1

Language: Python - Size: 1.89 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 0 - Forks: 0

nbehrnd/xyz2mol_b

based on a structure provided as .xyz file, attempt the generation of a .sdf block

Language: Python - Size: 17.6 KB - Last synced at: 9 days ago - Pushed at: 10 days ago - Stars: 0 - Forks: 0

greglandrum/rdkit-blog

RDKit blog

Language: Jupyter Notebook - Size: 93.8 MB - Last synced at: 10 days ago - Pushed at: 11 days ago - Stars: 8 - Forks: 2

shahram-boshra/qm9_tpsa

TPSA-augmented QM9 GNN

Language: Python - Size: 20.5 KB - Last synced at: 11 days ago - Pushed at: 12 days ago - Stars: 0 - Forks: 0

itbert/viscosity-mixtures-nto-infochem

Language: Jupyter Notebook - Size: 18.9 MB - Last synced at: 11 days ago - Pushed at: 13 days ago - Stars: 0 - Forks: 0

shahram-boshra/g_reg_qm9

Molecular Graphs QM9 Graph-level Regression GNN

Language: Python - Size: 20.5 KB - Last synced at: 11 days ago - Pushed at: 13 days ago - Stars: 0 - Forks: 0

Steinbeck-Lab/cheminformatics-microservice

This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.

Language: JavaScript - Size: 18.2 MB - Last synced at: 11 days ago - Pushed at: 12 days ago - Stars: 37 - Forks: 5

Mehran811/RDKit_RF

Solubility Prediction from SMILE by Random Forest Algorithm Using RDKit 2D and 3D Descriptors

Language: Jupyter Notebook - Size: 726 KB - Last synced at: 13 days ago - Pushed at: 13 days ago - Stars: 0 - Forks: 0

UCLCheminformatics/ScaffoldGraph

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

Language: Python - Size: 781 KB - Last synced at: 12 days ago - Pushed at: about 3 years ago - Stars: 179 - Forks: 40

rdkit/rdkit-js

A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .

Language: Dockerfile - Size: 15.3 MB - Last synced at: 3 days ago - Pushed at: about 1 month ago - Stars: 183 - Forks: 37

UnixJunkie/smi2sdf3d

3D diverse conformers generation using rdkit

Language: Python - Size: 34.2 KB - Last synced at: 10 days ago - Pushed at: about 3 years ago - Stars: 23 - Forks: 12

oddt/oddt

Open Drug Discovery Toolkit

Language: Python - Size: 45.8 MB - Last synced at: 17 days ago - Pushed at: over 2 years ago - Stars: 434 - Forks: 122

grillazz/fastapi-redis

Showcase of Redis integration with Python FastAPI framework supported by Pydantic as API backend for RDKit: Open-Source Cheminformatics Software

Language: Python - Size: 696 KB - Last synced at: 8 days ago - Pushed at: 2 months ago - Stars: 83 - Forks: 10

RadonPy/RadonPy

RadonPy is a Python library to automate physical property calculations for polymer informatics.

Language: Python - Size: 4.89 MB - Last synced at: 12 days ago - Pushed at: 3 months ago - Stars: 173 - Forks: 25

UnixJunkie/molenc

MolEnc: a molecular encoder using rdkit and OCaml.

Language: OCaml - Size: 9.04 MB - Last synced at: 10 days ago - Pushed at: 20 days ago - Stars: 19 - Forks: 2

DrReetuSharma/Drug-Target-Discovery-Using-LLMs-and-Knowledge-Graphs

Drug target discovery using LLM and Knowledge graphs

Language: Python - Size: 126 KB - Last synced at: 15 days ago - Pushed at: 7 months ago - Stars: 7 - Forks: 1

cbouy/mols2grid

Interactive molecule viewer for 2D structures

Language: Python - Size: 13.6 MB - Last synced at: 11 days ago - Pushed at: over 1 year ago - Stars: 218 - Forks: 30

Mishima-syk/psikit

psi4+RDKit

Language: Python - Size: 799 KB - Last synced at: 3 days ago - Pushed at: over 2 years ago - Stars: 100 - Forks: 22

wjm41/molplotly

add-on to plotly which show molecule images on mouseover!

Language: Python - Size: 17 MB - Last synced at: 11 days ago - Pushed at: about 1 year ago - Stars: 252 - Forks: 27

klausweinbauer/FGUtils

Utility library to query functional group properties in molecules.

Language: Python - Size: 10.2 MB - Last synced at: 27 days ago - Pushed at: 27 days ago - Stars: 1 - Forks: 0

kotori-y/Scopy

An integrated negative design python library for desirable HTS/VS database design

Language: Python - Size: 8.77 MB - Last synced at: about 1 month ago - Pushed at: about 2 years ago - Stars: 45 - Forks: 13

mcs07/MolVS

Molecule Validation and Standardization

Language: Python - Size: 266 KB - Last synced at: 18 days ago - Pushed at: about 5 years ago - Stars: 170 - Forks: 55

ale94mleon/moldrug

moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​

Language: Python - Size: 105 MB - Last synced at: 6 days ago - Pushed at: about 1 month ago - Stars: 32 - Forks: 4

iktos/rdkit-provider

instantiate an RDKit web worker in a React context

Language: TypeScript - Size: 920 KB - Last synced at: 15 days ago - Pushed at: about 1 month ago - Stars: 6 - Forks: 0

steto123/shift_calculations

All my results about chemical shift calculations including jupyter Notebooks for ab- initio structure optimisation and chemical shift calculation

Language: Jupyter Notebook - Size: 3.6 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 1 - Forks: 0

Ramprasad-Group/polygnn

polyGNN is a Python library to automate ML model training for polymer informatics.

Language: Python - Size: 22 MB - Last synced at: 17 days ago - Pushed at: 3 months ago - Stars: 37 - Forks: 8

ThomasGust/Molecumixer

Very incomplete right now, pretrained ARGVAET system for generating, classifying, and predicting the properties of molecules. I couldn't upload the dataset or checkpoints due to size constraints.

Language: Python - Size: 13.6 MB - Last synced at: 17 days ago - Pushed at: 12 months ago - Stars: 5 - Forks: 1

Ramprasad-Group/polyverse-structures

A python library to generate realistic, hypothetical polymers from known chemistry

Language: Python - Size: 8.76 MB - Last synced at: 2 days ago - Pushed at: 3 months ago - Stars: 3 - Forks: 2

adelenelai/onglai-classify-homologues

OngLai: A cheminformatics algorithm to classify homologous chemical series

Language: Python - Size: 72.5 MB - Last synced at: 1 day ago - Pushed at: 10 months ago - Stars: 7 - Forks: 5

cbouy/molhighlighter

Multicolored substructure highlights made easy

Language: Jupyter Notebook - Size: 187 KB - Last synced at: 15 days ago - Pushed at: about 3 years ago - Stars: 9 - Forks: 2

BenWF2004/BBB-Permeability-ML-Prediction

This repository contains a machine learning pipeline for predicting blood-brain barrier (BBB) permeability of molecules based on their molecular representations. Includes: Data Preprocessing, Model Training & Evaluation, and Prediction Scripts.

Language: Python - Size: 756 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 1 - Forks: 0

kuelumbus/rdkit-pypi

⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit

Language: Python - Size: 300 KB - Last synced at: 14 days ago - Pushed at: 23 days ago - Stars: 132 - Forks: 20

avanishd-3/chemistry-calculator

Command-line tool for various chemical calculations

Language: Python - Size: 43.9 KB - Last synced at: about 1 month ago - Pushed at: 9 months ago - Stars: 2 - Forks: 0

flexycode/BIOF-101

💫 BIOINFORMATICS for Drug Development

Size: 11.7 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 1 - Forks: 0

xiaoruiDong/RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.

Language: Jupyter Notebook - Size: 47.1 MB - Last synced at: 17 days ago - Pushed at: 9 months ago - Stars: 26 - Forks: 1

YunjaeChoi/vaemols

Variational Autoencoder for Molecules

Language: Jupyter Notebook - Size: 27.2 MB - Last synced at: 14 days ago - Pushed at: over 6 years ago - Stars: 30 - Forks: 11

rvianello/chemicalite

An SQLite extension for chemoinformatics applications.

Language: C++ - Size: 453 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 56 - Forks: 8

UnixJunkie/chemoinfo_recipes

Command line recipes for the working chemoinformatician

Size: 33.2 KB - Last synced at: 29 days ago - Pushed at: about 3 years ago - Stars: 7 - Forks: 0

InformaticsMatters/docker-rdkit

Lightweight RDKit images for production deployment

Language: Shell - Size: 139 KB - Last synced at: 11 days ago - Pushed at: 5 months ago - Stars: 34 - Forks: 10

phatdatnguyen/JadeChem

A Windows GUI software for performing machine learning (ML) tasks in chemistry.

Language: C# - Size: 1.42 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 2 - Forks: 0

Mishima-syk/py4chemoinformatics

Python for chemoinformatics

Language: Jupyter Notebook - Size: 33.8 MB - Last synced at: 27 days ago - Pushed at: almost 4 years ago - Stars: 226 - Forks: 91

mcs07/docker-postgres-rdkit

PostgreSQL Docker image with RDKit cartridge

Language: Dockerfile - Size: 5.86 KB - Last synced at: 11 days ago - Pushed at: almost 5 years ago - Stars: 18 - Forks: 19

Adam-maz/Virtual_Screening

Within this repository I present scripts that can be helpful during virtual screening in drug design & development.

Language: Jupyter Notebook - Size: 3.91 KB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 0 - Forks: 0

ecrl/graphchem

Graph-based machine learning for chemical property prediction

Language: Python - Size: 2.7 MB - Last synced at: 11 days ago - Pushed at: 2 months ago - Stars: 32 - Forks: 7

andrewtarzia/mol-ellipsize

Molecular size calculation based on ellipsoid fitting over N conformers

Language: TeX - Size: 8.19 MB - Last synced at: 26 days ago - Pushed at: over 3 years ago - Stars: 16 - Forks: 0

NilsDunlop/Flip2Mol

A data science project completed in collaboration with AstraZeneca as part of the course DIT892. The project focused on analyzing ECFP4 fingerprint bit flipping as a method for identifying nearby and novel molecular structures.

Language: Jupyter Notebook - Size: 232 MB - Last synced at: about 2 months ago - Pushed at: 2 months ago - Stars: 2 - Forks: 0

HariPasapuleti/Web_Apps

This web app predicts the solubility (LogS) of molecules based on their SMILES representation. It calculates key molecular descriptors and uses a machine learning model to make accurate solubility predictions.

Language: Python - Size: 328 KB - Last synced at: about 2 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0

andgineer/spark-aws-rdkit

Docker-based PySpark cluster with Hadoop 3, AWS services support (S3), and RDKit cheminformatics suite in Anaconda environment - ready for both local and AWS ECS deployment.

Language: Shell - Size: 71.3 KB - Last synced at: 15 days ago - Pushed at: 3 months ago - Stars: 4 - Forks: 0

Adam-maz/CNS_MPO_calculator

Here I provide some code that enables users to calculate CNS MPO score for their molecules, based on the SMILES and known pKa values.

Language: Python - Size: 24.4 KB - Last synced at: 9 days ago - Pushed at: 3 months ago - Stars: 2 - Forks: 0

hyperverseglobalconsulting/smiles2mol

Convert SMILES notation to molecular structures with serverless AWS backend and GitHub Pages frontend.

Language: HTML - Size: 217 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0

liutairan/eMolFrag

eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.

Language: Python - Size: 8.88 MB - Last synced at: 23 days ago - Pushed at: over 4 years ago - Stars: 49 - Forks: 24

GLambard/Molecules_Dataset_Collection

Collection of data sets of molecules for a validation of properties inference

Size: 63.1 MB - Last synced at: 17 days ago - Pushed at: almost 7 years ago - Stars: 102 - Forks: 30

cbouy/bokehmol

Bokeh extensions to plot molecules easily

Language: HTML - Size: 153 KB - Last synced at: 15 days ago - Pushed at: about 1 year ago - Stars: 9 - Forks: 1

jeffrichardchemistry/molbokeh

A new python package to visualize molecules in dots hover

Language: Jupyter Notebook - Size: 979 KB - Last synced at: about 2 months ago - Pushed at: about 1 year ago - Stars: 12 - Forks: 1

apahl/rdkit_nim

Nim bindings for the C++ cheminformatics toolkit RDKit.

Language: Nim - Size: 85 KB - Last synced at: 6 days ago - Pushed at: over 2 years ago - Stars: 6 - Forks: 0

Adam-maz/CNNdock

CNN based molecular docking classification of small molecules in Maestro Schrodinger

Language: Jupyter Notebook - Size: 56.8 MB - Last synced at: 24 days ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0

InformaticsMatters/pipelines

Containerised components for cheminformatics and computational chemistry

Language: Python - Size: 60.6 MB - Last synced at: 11 days ago - Pushed at: almost 2 years ago - Stars: 36 - Forks: 19

prheenan/mol_from_text

Turn text into molecular images!

Language: Python - Size: 1.69 MB - Last synced at: 19 days ago - Pushed at: 4 months ago - Stars: 1 - Forks: 0

apahl/cluster_mst

Compound clustering as MST

Language: Python - Size: 284 KB - Last synced at: 6 days ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0

apahl/mol_frame

Chemical Structure Handling for Pandas DataFrames

Language: Jupyter Notebook - Size: 8.16 MB - Last synced at: 6 days ago - Pushed at: about 2 years ago - Stars: 33 - Forks: 11

mjfalaguera/SureChEMBLccs

Identify the Core Chemical Structures (CCS) representing the patent claim in SureChEMBL patents.

Language: Python - Size: 12.7 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0

jcorreia11/SMILESAugmentation

SMILES, SELFIES and Reaction SMILES augmentation using RDKit

Language: Python - Size: 50.8 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 5 - Forks: 1

mcs07/docker-rdkit

RDKit Docker images

Language: Dockerfile - Size: 7.81 KB - Last synced at: 11 days ago - Pushed at: almost 3 years ago - Stars: 19 - Forks: 11

dylanwal/chemistry_drawer

Draw molecules with plotly!

Language: Python - Size: 1.61 MB - Last synced at: 17 days ago - Pushed at: 20 days ago - Stars: 43 - Forks: 4

AngelRuizMoreno/Jupyter_Dock

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

Language: Jupyter Notebook - Size: 30.8 MB - Last synced at: 5 months ago - Pushed at: over 1 year ago - Stars: 260 - Forks: 67

lina196/scaffold-structures-rdkit

Search by SMILES of interest and highlight Scaffolds (Rs)

Size: 0 Bytes - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

lina196/Search-by-SMILES-RDKit

**Search-by-SMILES** uses **RDKit** and **Pandas** to search and highlight molecular substructures in an Excel dataset, visualizing results in a grid and saving them as an image.

Size: 6.84 KB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

UAMCAntwerpen/2040FBDBIC

This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches at the University of Antwerp (Belgium)

Language: Jupyter Notebook - Size: 362 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 7 - Forks: 3

k-ujihara/build-rdkit

RDKit .NET wrapper for Windows/Linux.

Language: Python - Size: 280 KB - Last synced at: 16 days ago - Pushed at: about 3 years ago - Stars: 8 - Forks: 7

TraceLD/rdkit-csharp-wrapper

C# Wrapper for the RDKit C++ cheminformatics library with support for Windows, Linux and macOS.

Language: C++ - Size: 590 KB - Last synced at: 13 days ago - Pushed at: 8 months ago - Stars: 2 - Forks: 1

PaccMann/paccmann_datasets

pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/

Language: Python - Size: 6.01 MB - Last synced at: 7 days ago - Pushed at: 7 months ago - Stars: 28 - Forks: 7

Ganeshdhanawade/Toxicity_prediction

Predict drug-induced toxicity to identify potentially harmful drugs early in the development process, enabling proactive safety measures and reducing the risk of adverse effects in clinical use.

Language: Python - Size: 48 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

ricardoamferreira/Predicting-Adverse-Drug-Reactions-with-Machine-Learning

The objective of this work is to develop machine learning (ML) methods that can accurately predict adverse drug reactions (ADRs) using the databases SIDER and OFFSIDES.

Language: Jupyter Notebook - Size: 27 MB - Last synced at: 5 months ago - Pushed at: over 1 year ago - Stars: 23 - Forks: 14

CamAnNguyen/rdkit_chem

Ruby GEM for RDKit (cheminformatics toolkits)

Language: C++ - Size: 547 KB - Last synced at: 2 days ago - Pushed at: 5 months ago - Stars: 0 - Forks: 2

kbhalajiyadav/lipophilicity_model

This project trains a Morgan Fingerprint model to predict lipophilicity.

Language: Python - Size: 87.9 KB - Last synced at: about 2 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0

djoy4stem/tox_21_qsar

Descriptive analysis and QSAR modelling for tox_21 datasets

Language: Jupyter Notebook - Size: 15.5 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 1

akuroiwa/chem-ant

Select materials to output molecules similar to the target molecule with MCTS Solver and Genetic Programming.

Language: Python - Size: 120 KB - Last synced at: 17 days ago - Pushed at: 6 months ago - Stars: 5 - Forks: 1

datamol-io/datamol

Molecular Processing Made Easy.

Language: Python - Size: 114 MB - Last synced at: 6 months ago - Pushed at: 11 months ago - Stars: 463 - Forks: 48

kamilpytlak/MoleculaPy

👨‍🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures

Language: Python - Size: 307 KB - Last synced at: 29 days ago - Pushed at: 8 months ago - Stars: 1 - Forks: 1

WeiLab-BioChem/Structural-DPP-IV

Structural-DPP-IV

Language: Jupyter Notebook - Size: 10 MB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 1 - Forks: 2

MichelML/chempp

[paused development] Large scale concurrent chemical search using RDKit cartridge, Oat++ and native Postgres & C++ features.

Language: C++ - Size: 99.6 KB - Last synced at: 23 days ago - Pushed at: over 2 years ago - Stars: 9 - Forks: 1

preciousimo/RxVision

Empowering Drug Research with AI and Collaboration

Language: TypeScript - Size: 1.33 MB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 1 - Forks: 0

Ramprasad-Group/sol_polygnn

sol_polyGNN is a Python library to automate ML model training for polymer informatics.

Language: Python - Size: 16.2 MB - Last synced at: about 1 month ago - Pushed at: 8 months ago - Stars: 0 - Forks: 0

tagirshin/altmol

Plugin to show molecule images on mouseover using RDKit and Altair

Language: Jupyter Notebook - Size: 4.49 MB - Last synced at: 9 days ago - Pushed at: 11 months ago - Stars: 11 - Forks: 2

RollerCoaster1899/AutoQSAR

Automatic QSAR workflow for Python

Language: Python - Size: 164 MB - Last synced at: 8 months ago - Pushed at: 11 months ago - Stars: 0 - Forks: 0

ThomasJewson/Molecular3DLengthDescriptors

A 3D conformational based molecular descriptor set for use in QSPR and Machine Learning.

Language: Python - Size: 136 KB - Last synced at: 6 months ago - Pushed at: almost 4 years ago - Stars: 6 - Forks: 0

deepmatterltd/rdfreader

Read the full contents of CTAB .rdf files in python. Captures RXN and MOL record using RDKit and reads additional data fields (including solvents/catalysts/agents).

Language: Python - Size: 341 KB - Last synced at: 16 days ago - Pushed at: 23 days ago - Stars: 5 - Forks: 1

stefan-schroedl/molecule_classification

"Auto-sklearn for chemistry" - train and run machine-learned classifiers for molecular classification tasks.

Language: Python - Size: 188 KB - Last synced at: 17 days ago - Pushed at: over 6 years ago - Stars: 5 - Forks: 0

KCF-Convoy/kcfconvoy

Python package to convert KCF chemical substructure fingerprints

Language: Jupyter Notebook - Size: 6.79 MB - Last synced at: 21 days ago - Pushed at: almost 4 years ago - Stars: 7 - Forks: 4