Web Molecular Toolkit: cheminformatics functionality in TypeScript
☆37Feb 4, 2026Updated 3 months ago
Alternatives and similar repositories for web_molkit
Users that are interested in web_molkit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Aug 5, 2025Updated 9 months ago
- SketchEl 2 as a cross platform desktop web application☆10Dec 12, 2022Updated 3 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆23Nov 8, 2022Updated 3 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆57Mar 10, 2026Updated last month
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆54Jan 17, 2026Updated 3 months ago
- A molecular identifier and descriptor for all domains of chemistry.☆26Dec 23, 2025Updated 4 months ago
- Bayesian MPNNs for Molecular Property Prediction☆30Dec 30, 2020Updated 5 years ago
- A cheminformatics toolkit for Rust.☆75Jun 12, 2021Updated 4 years ago
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆13Feb 1, 2025Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- Hierarchical template correction for chemical reactions☆22Aug 9, 2024Updated last year
- The Open Spectral Database - Its all about the data☆18Aug 7, 2024Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆40Mar 23, 2026Updated last month
- ☆17Feb 5, 2024Updated 2 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- lwreg is a lightweight registration system for chemical registration and data storage.☆88Feb 9, 2026Updated 3 months ago
- Library for processing molecules and reactions in python way☆50Updated this week
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Jun 4, 2025Updated 11 months ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆36Apr 14, 2026Updated 3 weeks ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆65Apr 29, 2026Updated last week
- ☆11Mar 27, 2015Updated 11 years ago
- Documenting a subset of the SMILES language.☆13Jun 23, 2022Updated 3 years ago
- PyChem-Pro: a molecular viewer☆100Updated this week
- A Javascript cheminformatics toolkit.☆273Mar 26, 2026Updated last month
- ☆11Apr 29, 2026Updated last week
- RawQuant is a Python package for extracting scan meta data and quantification values from Thermo .raw files.☆11Jan 4, 2019Updated 7 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆38Aug 11, 2023Updated 2 years ago
- ☆13Aug 27, 2020Updated 5 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆30Oct 18, 2024Updated last year
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- This repo is deprecated. I move the work to support molstar in nglview: https://github.com/nglviewer/nglview☆12Dec 3, 2024Updated last year
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- Materials from the 2023 RDKit UGM☆34Jan 16, 2024Updated 2 years ago