HFooladi/GNNs-For-Chemists

Implementations of different GNNs from scratch for chemists

Language: Jupyter Notebook - Size: 35.8 MB - Last synced at: about 4 hours ago - Pushed at: about 4 hours ago - Stars: 0 - Forks: 2

HFooladi/pdbrust

A Rust library for parsing PDB (Protein Data Bank) files

Language: Rust - Size: 1.78 MB - Last synced at: about 12 hours ago - Pushed at: about 14 hours ago - Stars: 0 - Forks: 0

quantori/chem-query-platform

Chemical Query Platform (CQP) is an open-source framework designed for indexing and searching within cheminformatics applications (molecules & reactions)

Language: Java - Size: 886 KB - Last synced at: about 14 hours ago - Pushed at: about 16 hours ago - Stars: 1 - Forks: 0

GrumpsCat/drug_pipeline_project

A Drug Likeness Explorer

Language: Python - Size: 16.6 KB - Last synced at: about 16 hours ago - Pushed at: about 16 hours ago - Stars: 0 - Forks: 0

ksharindam/chemcanvas

A very intuitive 2D chemical drawing tool

Language: Python - Size: 628 KB - Last synced at: about 16 hours ago - Pushed at: about 17 hours ago - Stars: 14 - Forks: 0

egonw/blog2

Language: SCSS - Size: 25.2 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 0 - Forks: 1

HFooladi/molax

Molecular active learning with JAX

Language: Python - Size: 47.9 KB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 0 - Forks: 0

openbabel/openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Language: C++ - Size: 72.5 MB - Last synced at: 1 day ago - Pushed at: about 2 months ago - Stars: 1,157 - Forks: 433

jrihon/puckers

Command line tool to generate restraints for conformational sampling for peptide, five-membered ring and six-membered ring systems.

Language: Rust - Size: 6.03 MB - Last synced at: 1 day ago - Pushed at: 2 days ago - Stars: 0 - Forks: 0

Sulstice/Uptime-Cheminformatics

📈 Uptime monitor and status page for Suliman Sharif, powered by @upptime

Language: Markdown - Size: 4.71 GB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 16 - Forks: 3

jhylin/Data_in_life_blog

Pharmaceutical research, data science and cheminformatics blog

Language: HTML - Size: 229 MB - Last synced at: 2 days ago - Pushed at: 3 days ago - Stars: 0 - Forks: 0

cthoyt/cthoyt.github.io

My personal website, served at https://cthoyt.com

Language: HTML - Size: 40.7 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 2 - Forks: 4

iktos/molecule-representation

Interactif molecule representations / drawing as react components

Language: TypeScript - Size: 3.1 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 8 - Forks: 1

mcocdawc/chemcoord

A python module for manipulating cartesian and internal coordinates.

Language: Python - Size: 4.69 MB - Last synced at: about 11 hours ago - Pushed at: 12 days ago - Stars: 79 - Forks: 19

ku-dml/mol-infer

Molecular inferring project developed by the Discrete Mathematics Lab at Kyoto University.

Language: Answer Set Programming - Size: 864 MB - Last synced at: 3 days ago - Pushed at: 4 days ago - Stars: 7 - Forks: 8

CalebBell/thermo

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

Language: Python - Size: 44.1 MB - Last synced at: 2 days ago - Pushed at: about 1 month ago - Stars: 673 - Forks: 120

mims-harvard/TDC

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

Language: Jupyter Notebook - Size: 69.6 MB - Last synced at: 3 days ago - Pushed at: 4 days ago - Stars: 1,079 - Forks: 193

maxischuh/TwinBooster

Package for TwinBooster. Enables fast and powerful zero-shot molecular property prediction.

Language: Python - Size: 11.9 MB - Last synced at: 2 days ago - Pushed at: 9 months ago - Stars: 5 - Forks: 1

rdkit/rdkit

The official sources for the RDKit library

Language: HTML - Size: 201 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 2,869 - Forks: 909

bioinformatica-iib/quimioinformatica

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

Size: 152 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 0 - Forks: 0

JensKrumsieck/chelate

Parser for a bunch of molecule file formats

Language: Rust - Size: 4.21 MB - Last synced at: 3 days ago - Pushed at: 5 days ago - Stars: 0 - Forks: 0

lucinamay/biosynfoni

a *biosynformatic* fingerprint to explore natural product distance and diversity

Language: Jupyter Notebook - Size: 43 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 18 - Forks: 1

Arhs99/shallow-tree

Retrosynthetic analysis and scoring

Language: Python - Size: 252 KB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 0 - Forks: 0

Smoren/molecular-ts

Virtual chemistry simultaion. Particle automata. Visualization of the behavior of particles in 2D and 3D space. Artifical life research.

Language: TypeScript - Size: 29.8 MB - Last synced at: 6 days ago - Pushed at: 7 days ago - Stars: 37 - Forks: 0

ashvardanian/usearch-molecules

Searching for structural similarities across billions of molecules in milliseconds

Language: Python - Size: 3.45 MB - Last synced at: 1 day ago - Pushed at: about 1 year ago - Stars: 77 - Forks: 7

awslabs/dgl-lifesci

Python package for graph neural networks in chemistry and biology

Language: Python - Size: 963 KB - Last synced at: 6 days ago - Pushed at: over 1 year ago - Stars: 750 - Forks: 160

Daniele-Dondi/AutoChem

Virtual Chemical Reactor and scripts for automated quantum chemistry calculations

Language: Python - Size: 65.1 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 6 - Forks: 1

brad-dallin/laptopchemistry

Code, compounds, and cures: Insights from the digital frontier of drug discovery on your laptop.

Language: Jupyter Notebook - Size: 567 KB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 0 - Forks: 0

cgeils25/Chemical_Physics_and_KANs

research on kolmogorov-arnold networks for molecular property prediction

Language: Jupyter Notebook - Size: 22 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 0 - Forks: 0

yboulaamane/cdd-toolbox

A curated list of tools and servers for computer-aided drug design and discovery.

Size: 237 KB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 23 - Forks: 6

greglandrum/rdkit-blog

RDKit blog

Language: Jupyter Notebook - Size: 93.8 MB - Last synced at: 7 days ago - Pushed at: 8 days ago - Stars: 8 - Forks: 2

lszeremeta/SDFEater

Always hungry SDF chemical file format parser with many output formats

Language: Java - Size: 327 KB - Last synced at: 8 days ago - Pushed at: 8 months ago - Stars: 8 - Forks: 4

experimental-design/bofire

Experimental design and (multi-objective) bayesian optimization.

Language: Jupyter Notebook - Size: 49.6 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 274 - Forks: 31

moleculemaker/mmli-backend

Unified FastAPI based backend for AlphaSynthesis (CLEAN, MOLLI, ChemScraper, ACERetro, novoStoic, ReactionMiner, etc)

Language: Python - Size: 114 MB - Last synced at: 1 day ago - Pushed at: 2 days ago - Stars: 0 - Forks: 0

jvalegre/aqme

Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io

Language: Python - Size: 82.3 MB - Last synced at: 8 days ago - Pushed at: 9 days ago - Stars: 107 - Forks: 26

epam/Indigo

Universal cheminformatics toolkit, utilities and database search tools

Language: C++ - Size: 234 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 345 - Forks: 113

Amincheminfom/pDILI_v1

pDILI_v1 is a python package that allows users to predict the association of drug-induced liver injury of a small molecule (1 = RISKy, 0 = Non-RISKy) and also visualize the molecule.

Language: Python - Size: 6.97 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 0 - Forks: 1

BrightBlueCheese/transformers_and_chemistry

The Role of Model Architecture and Scale in Predicting Molecular Properties: Insights from Fine-Tuning RoBERTa, BART, and LLaMA

Language: Jupyter Notebook - Size: 414 MB - Last synced at: 1 day ago - Pushed at: 10 months ago - Stars: 3 - Forks: 1

cdk/cdk

The Chemistry Development Kit

Language: Java - Size: 243 MB - Last synced at: 8 days ago - Pushed at: 10 days ago - Stars: 524 - Forks: 167

Steinbeck-Lab/coconut

COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, and services for deposition, curation, and reuse.

Language: PHP - Size: 39.9 MB - Last synced at: 7 days ago - Pushed at: 10 days ago - Stars: 25 - Forks: 1

chemosim-lab/ProLIF

Interaction Fingerprints for protein-ligand complexes and more

Language: Python - Size: 11.1 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 400 - Forks: 80

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: 8 days ago - Pushed at: 9 days ago - Stars: 37 - Forks: 5

mchopradu/ACBR_Ankalan

Advancing Drug Discovery with Machine Learning

Language: Python - Size: 1.56 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 0 - Forks: 0

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: 10 days ago - Pushed at: 10 days ago - Stars: 0 - Forks: 0

gnina/gnina

A deep learning framework for molecular docking

Language: C++ - Size: 240 MB - Last synced at: 9 days ago - Pushed at: about 2 months ago - Stars: 692 - Forks: 154

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: 9 days ago - Pushed at: about 3 years ago - Stars: 179 - Forks: 40

mrmsds/pfasstruct

Command-line utility to generate iterations of the PFASSTRUCT lists based on a fraction-fluorine and/or substructure-based definition as in the publication "A proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula" (Gaines et al. 2023)

Language: Python - Size: 16.6 KB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 0 - Forks: 0

virtualramblas/awesome-deep-learning-4-life-sciences

A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).

Size: 2.18 MB - Last synced at: 11 days ago - Pushed at: about 2 months ago - Stars: 117 - Forks: 21

trevorgokey/besmarts

A toolkit for data-driven force field design based on binary-encoded SMARTS

Language: Python - Size: 1.19 MB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 5 - Forks: 3

bgruening/galaxytools

:microscope::books: Galaxy Tool wrappers

Language: HTML - Size: 550 MB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 117 - Forks: 240

mrmsds/dtxsmarts

No-frills command-line SMARTS substructure search for DSSTOX

Language: Python - Size: 8.79 KB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 0 - Forks: 0

jvalegre/robert

Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.

Language: Python - Size: 102 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 46 - Forks: 6

ethanbass/chromatographR

Toolset for the reproducible analysis of chromatography data in R (HPLC-DAD/UV, GC-FID).

Language: R - Size: 140 MB - Last synced at: 6 days ago - Pushed at: about 1 month ago - Stars: 18 - Forks: 2

MolecularAI/aizynthfinder

A tool for retrosynthetic planning

Language: Python - Size: 3.73 MB - Last synced at: 9 days ago - Pushed at: 10 days ago - Stars: 643 - Forks: 141

chembl/chembl_webresource_client

Official Python client for accessing ChEMBL API

Language: Python - Size: 2.18 MB - Last synced at: 11 days ago - Pushed at: 3 months ago - Stars: 397 - Forks: 96

mqcomplab/iSIM

Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real number descriptors.

Language: Python - Size: 711 KB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 41 - Forks: 12

ethanbass/chromConverter

Parsers for chromatography data in R (HPLC-DAD/UV, GC-FID, MS)

Language: R - Size: 8.05 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 35 - Forks: 3

lightaime/deep_gcns_torch

Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org

Language: Python - Size: 7.02 MB - Last synced at: 12 days ago - Pushed at: over 2 years ago - Stars: 1,158 - Forks: 155

pnnl/cactus

LLM Agent that leverages cheminformatics tools to provide informed responses.

Language: Jupyter Notebook - Size: 18.9 MB - Last synced at: 9 days ago - Pushed at: 6 months ago - Stars: 34 - Forks: 9

Arhs99/GAN-mol-generator

Generation of molecules with a GAN

Language: Jupyter Notebook - Size: 2.76 MB - Last synced at: 8 days ago - Pushed at: 13 days ago - Stars: 0 - Forks: 0

Saadiallakh/HF_to_DFT

This repository contains 10 different ML | NN models that were trained on Hartree-Fock data to predict Density Functional Theory values

Language: Jupyter Notebook - Size: 30.5 MB - Last synced at: 14 days ago - Pushed at: 14 days ago - Stars: 0 - Forks: 0

oddt/oddt

Open Drug Discovery Toolkit

Language: Python - Size: 45.8 MB - Last synced at: 14 days ago - Pushed at: over 2 years ago - Stars: 434 - Forks: 122

dhanjal-lab/graphB3

The Blood-Brain Barrier (BBB) is a highly specialized vascular structure that plays a crucial role in maintaining Central Nervous System (CNS) homeostasis.

Language: Python - Size: 1.16 MB - Last synced at: 14 days ago - Pushed at: 14 days ago - Stars: 0 - Forks: 0

kevingreenman/awesome-chemical-engineering-education

A curated list of online chemical engineering education resources

Size: 31.3 KB - Last synced at: 11 days ago - Pushed at: about 1 month ago - Stars: 144 - Forks: 16

hsiaoyi0504/awesome-cheminformatics

A curated list of Cheminformatics libraries and software.

Size: 141 KB - Last synced at: 10 days ago - Pushed at: about 1 year ago - Stars: 743 - Forks: 119

SanyaShresta25/ChemStruct-Trial

An AI-powered app that converts chemical names, images, and video footage into 2D/3D molecular models using DeepChem, RDKit, OpenBabel, and computer vision for enhanced chemistry visualization.

Language: Jupyter Notebook - Size: 14.9 MB - Last synced at: 14 days ago - Pushed at: 14 days ago - Stars: 1 - Forks: 0

NoahHenrikKleinschmidt/buildamol

A fragment-based molecular assembly toolkit

Language: Python - Size: 180 MB - Last synced at: 9 days ago - Pushed at: about 2 months ago - Stars: 32 - Forks: 1

MehrdadJalali-AI/InverseLinkPredcition

Computationally characterizing Metal-Organic Frameworks (MOFs) via graph sparsification with Inverse Link Prediction using GCNs

Language: Jupyter Notebook - Size: 21.7 MB - Last synced at: 14 days ago - Pushed at: 14 days ago - Stars: 1 - Forks: 0

egonw/bacting

Bacting is an open-source platform for chemo- and bioinformatics based on Bioclipse that defines a number of common domain objects and wraps common functionality, providing a toolkit independent, scriptable solution to handle data from the life sciences.

Language: Java - Size: 1.33 MB - Last synced at: 6 days ago - Pushed at: 21 days ago - Stars: 15 - Forks: 5

heilcheng/pharma-pred

A computational toolkit for predicting drug formulation properties using DeepChem

Language: Jupyter Notebook - Size: 862 KB - Last synced at: 6 days ago - Pushed at: 15 days ago - Stars: 0 - Forks: 0

scikit-fingerprints/scikit-fingerprints

Scikit-learn compatible library for molecular fingerprints

Language: Python - Size: 3.98 MB - Last synced at: 15 days ago - Pushed at: 15 days ago - Stars: 215 - Forks: 15

rdkit/rdkit-js

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

Language: Dockerfile - Size: 15.3 MB - Last synced at: 13 days ago - Pushed at: about 1 month ago - Stars: 182 - Forks: 37

Acylation/obsidian-chem

Chemistry support for Obsidian. Rendering SMILES strings into chemistry structures.

Language: TypeScript - Size: 282 KB - Last synced at: 1 day ago - Pushed at: 12 months ago - Stars: 96 - Forks: 9

pckroon/pysmiles

A lightweight python-only library for reading and writing SMILES strings

Language: Python - Size: 286 KB - Last synced at: 13 days ago - Pushed at: about 1 month ago - Stars: 153 - Forks: 21

HFooladi/ALineMol

Exploring performance of machine learning model on out-of-distribution data in chemical domain

Language: Jupyter Notebook - Size: 17.5 MB - Last synced at: 8 days ago - Pushed at: 16 days ago - Stars: 3 - Forks: 0

HFooladi/MolToken

3D Tokenization of Molecules

Language: Python - Size: 39.1 KB - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 0 - Forks: 1

streamlit/streamlit-ketcher

Chemical molecule custom component for Streamlit apps

Language: TypeScript - Size: 1.67 MB - Last synced at: 16 days ago - Pushed at: 4 months ago - Stars: 12 - Forks: 0

egonw/cdk Fork of cdk/cdk

The Chemistry Development Kit

Language: Java - Size: 166 MB - Last synced at: 18 days ago - Pushed at: 18 days ago - Stars: 1 - Forks: 1

GLambard/SMILES-X

Autonomous characterization of molecular compounds from small datasets without descriptors

Language: Jupyter Notebook - Size: 2.17 MB - Last synced at: 15 days ago - Pushed at: about 2 years ago - Stars: 44 - Forks: 13

cbouy/mols2grid

Interactive molecule viewer for 2D structures

Language: Python - Size: 13.6 MB - Last synced at: 8 days ago - Pushed at: over 1 year ago - Stars: 218 - Forks: 30

partridgejiang/Kekule-React

React component wrapper for Kekule.js widgets.

Language: JavaScript - Size: 312 KB - Last synced at: 14 days ago - Pushed at: about 2 years ago - Stars: 6 - Forks: 2

partridgejiang/Kekule.js

A Javascript cheminformatics toolkit.

Language: JavaScript - Size: 111 MB - Last synced at: 9 days ago - Pushed at: about 2 months ago - Stars: 256 - Forks: 64

mogura-rs/mogura

A molecular graphic toy visualizer in Rust

Language: Rust - Size: 58.5 MB - Last synced at: 19 days ago - Pushed at: 19 days ago - Stars: 0 - Forks: 0

ethanbass/mzinspectr

Load and analyze MS-DIAL alignment files in R for analysis of mass spectrometry data.

Language: R - Size: 180 KB - Last synced at: 14 days ago - Pushed at: 6 months ago - Stars: 4 - Forks: 0

scipipe/scipipe

Robust, flexible and resource-efficient pipelines using Go and the commandline

Language: Go - Size: 1.06 MB - Last synced at: 13 days ago - Pushed at: 8 months ago - Stars: 1,094 - Forks: 72

LabIMotion/labimotion

LabIMotion: Where Adaptability Meets Innovation in Scientific Solutions.

Language: Ruby - Size: 186 KB - Last synced at: 16 days ago - Pushed at: 26 days ago - Stars: 4 - Forks: 0

moritzobenauer/ProjectRaccoon

Automated construction of atomistic and coarse-grained models in the PDB format for polymer peptide conjugates.

Language: Jupyter Notebook - Size: 8.37 MB - Last synced at: 6 days ago - Pushed at: 10 months ago - Stars: 6 - Forks: 1

nrflynn2/ml-drug-discovery

The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)

Language: Jupyter Notebook - Size: 252 MB - Last synced at: 20 days ago - Pushed at: 20 days ago - Stars: 33 - Forks: 9

Chem4Word/Version3

Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word

Language: C# - Size: 9.06 MB - Last synced at: 13 days ago - Pushed at: 4 months ago - Stars: 52 - Forks: 14

aspuru-guzik-group/dionysus

For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital Discovery: https://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00146b

Language: Python - Size: 189 MB - Last synced at: 10 days ago - Pushed at: almost 2 years ago - Stars: 21 - Forks: 2

asarigun/awesome-denovo-papers

Awesome De novo drugs design papers

Size: 57.6 KB - Last synced at: 10 days ago - Pushed at: over 1 year ago - Stars: 87 - Forks: 12

topazape/LSTM_Chem

Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.

Language: Jupyter Notebook - Size: 418 MB - Last synced at: 7 days ago - Pushed at: over 2 years ago - Stars: 117 - Forks: 57

wjm41/molplotly

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

Language: Python - Size: 17 MB - Last synced at: 8 days ago - Pushed at: about 1 year ago - Stars: 252 - Forks: 27

ml-jku/clamp

Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language

Language: Python - Size: 1.13 MB - Last synced at: 20 days ago - Pushed at: 7 months ago - Stars: 96 - Forks: 6

benb111/awesome-small-molecule-ml

A curated list of resources for machine learning for small-molecule drug discovery

Size: 102 KB - Last synced at: 9 days ago - Pushed at: over 1 year ago - Stars: 216 - Forks: 28

pierrehirel/atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

Language: Fortran - Size: 4.65 MB - Last synced at: 8 days ago - Pushed at: 25 days ago - Stars: 215 - Forks: 74

ramirezlab/ramirezlab.github.io

The Website of the Ramiréz Lab

Language: HTML - Size: 328 MB - Last synced at: 25 days ago - Pushed at: 25 days ago - Stars: 4 - Forks: 1

LabIMotion/labimotion.github.io

LabIMotion Schema provides a contract for the Template used and details the properties, types, and other constraints that the Template should have.

Language: HTML - Size: 13.2 MB - Last synced at: 5 days ago - Pushed at: 25 days ago - Stars: 2 - Forks: 0

Global-Chem/global-chem

A Knowledge Graph of Common Chemical Names to their Molecular Definition

Language: Jupyter Notebook - Size: 113 MB - Last synced at: 8 days ago - Pushed at: 3 months ago - Stars: 162 - Forks: 21

ThomasCsson/MASSIVEChem

MASSIVEChem is a pip-installable package centred around mass spectrometry

Language: Jupyter Notebook - Size: 5.93 MB - Last synced at: 5 days ago - Pushed at: about 1 month ago - Stars: 13 - Forks: 1