Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
☆134Jul 29, 2021Updated 4 years ago
Alternatives and similar repositories for chemprop
Users that are interested in chemprop are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago
- active learning for accelerated high-throughput virtual screening☆204Jun 15, 2024Updated last year
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- An introduction to machine learning for chemical property prediction☆22Dec 28, 2018Updated 7 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆97Aug 25, 2021Updated 4 years ago
- 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.
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆278Oct 26, 2024Updated last year
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- ☆105Feb 15, 2024Updated 2 years ago
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- ☆54Jan 17, 2026Updated 3 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Mar 5, 2026Updated last month
- Molecular Processing Made Easy.☆534Jun 10, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆29Jul 28, 2023Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,354Apr 24, 2026Updated last week
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Jul 17, 2023Updated 2 years ago
- Facilitates searching, screening, and organizing large chemical databases☆174Mar 1, 2024Updated 2 years ago
- ☆48Oct 8, 2020Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆12Jan 17, 2020Updated 6 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆54Apr 22, 2021Updated 5 years ago
- 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 python package for chemical space visualization.☆152Apr 6, 2026Updated 3 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDF☆192Jan 22, 2026Updated 3 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Explainer for black box models that predict molecule properties☆350Apr 1, 2026Updated last month
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆29Apr 26, 2026Updated last week
- ☆13Apr 15, 2024Updated 2 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- ChEMBL database structure pipelines☆238Nov 24, 2025Updated 5 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆233Apr 21, 2026Updated last week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A package to identify matched molecular pairs and use them to predict property changes.☆285Jan 25, 2026Updated 3 months ago
- ☆29Jan 16, 2026Updated 3 months ago
- ☆22Jan 25, 2023Updated 3 years ago
- ☆373May 24, 2025Updated 11 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆99Jan 11, 2024Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago