Interactive molecule viewer for 2D structures
☆258Dec 27, 2025Updated 9 months ago
Alternatives and similar repositories for mols2grid
Users that are interested in mols2grid are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- add-on to plotly which show molecule images on mouseover!☆266Sep 18, 2026Updated 3 weeks ago
- Some useful RDKit functions☆241Aug 27, 2026Updated last month
- ChEMBL database structure pipelines☆249Nov 24, 2025Updated 10 months ago
- Code to analyze SAR datasets for Nonadditivity☆20Aug 8, 2021Updated 5 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆548Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Explainer for black box models that predict molecule properties☆355Apr 1, 2026Updated 6 months ago
- Molecular Processing Made Easy.☆552Sep 9, 2026Updated last month
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆302Jun 3, 2026Updated 4 months ago
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆209Jun 28, 2026Updated 3 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- Extracting medicinal chemistry intuition via preference machine learning☆124Aug 19, 2026Updated last month
- 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 Python package for calculating molecular features☆239Sep 2, 2026Updated last month
- Molecule Validation and Standardization☆187Apr 16, 2020Updated 6 years ago
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated 11 months ago
- CReM: chemically reasonable mutations framework☆287Sep 23, 2026Updated 2 weeks ago
- Simple package for fast molecular similarity searches☆184Jul 16, 2026Updated 2 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 1, 2026Updated last week
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Nov 9, 2022Updated 3 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- ☆102Aug 23, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Updated version of Silicos-it's shape-based alignment tool☆49Sep 27, 2025Updated last year
- The MinHashed Atom Pair fingerprint of radius 2☆125May 1, 2023Updated 3 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆864May 17, 2025Updated last year
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,081Sep 1, 2026Updated last month
- psi4+RDKit☆107May 13, 2025Updated last year
- ☆44Aug 7, 2024Updated 2 years ago
- Open Drug Discovery Toolkit☆472Oct 4, 2026Updated last week
- A curated list of Cheminformatics libraries and software.☆888Mar 15, 2024Updated 2 years ago
- Python wrapper for the PubChem PUG REST API.☆516Sep 8, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A script to run structural alerts using the RDKit and ChEMBL☆172Feb 17, 2026Updated 7 months ago
- ☆27Sep 28, 2021Updated 5 years ago
- ☆105Feb 15, 2024Updated 2 years ago
- ☆377May 24, 2025Updated last year
- Synthesis generative model☆49Apr 24, 2025Updated last year
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 4 years ago
- A tool for retrosynthetic planning☆904Apr 13, 2026Updated 6 months ago