Graph-based machine learning for chemical property prediction
☆34Feb 13, 2025Updated last year
Alternatives and similar repositories for graphchem
Users that are interested in graphchem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 5 years ago
- ☆51May 25, 2024Updated last year
- ☆50Sep 12, 2017Updated 8 years ago
- Derivation of structural alerts from bioactivity data sets☆32Mar 6, 2016Updated 10 years ago
- Autoencoder network for learning a continuous representation of molecular structures.☆28Nov 20, 2016Updated 9 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.
- Message Passing Neural Networks for Molecule Property Prediction☆12Jan 17, 2020Updated 6 years ago
- Graph Convolutional Network tools for life science☆11Nov 20, 2020Updated 5 years ago
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated last year
- A Graph Neural Network (Geometric machine learning) for molecular generation☆21Aug 12, 2019Updated 6 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- tools to perform group contribution (GC) identification, given the SMILES of a compound☆21Apr 21, 2026Updated last month
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- Interpreting graph convolutional filters of target prediction network☆48Mar 8, 2019Updated 7 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Nov 28, 2020Updated 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.
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆33Updated this week
- PyTorch-based Neural Graph Fingerprint for Organic Molecule Representations☆27Jul 31, 2020Updated 5 years ago
- Reinforcement learning for batch bioprocess optimization (Computers & Chemical Engineering, 2020)☆16Jun 14, 2022Updated 3 years ago
- Open source library to work with molecular systems☆13Apr 29, 2026Updated 3 weeks ago
- ☆49Jan 6, 2020Updated 6 years ago
- The R package "httk" provides free, open-source data and models for toxicokinetics. The models are designed to use chemical-specific in v…☆32Apr 28, 2026Updated 3 weeks ago
- A Python wrapper for PaDEL-Descriptor software☆229Apr 28, 2025Updated last year
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 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.
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 6 years ago
- nlmixr2 estimation routines☆13May 13, 2026Updated last week
- Data hub and data tool repository related to the NIST PFAS Program.☆12Sep 26, 2024Updated last year
- Julia interface to Thermo (github.com/CalebBell/thermo), a Python library for thermodynamics☆16Feb 27, 2026Updated 2 months ago
- A graph-based deep learning framework for life science☆123Aug 3, 2023Updated 2 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- Introductory Python notes from the Chemical Engineering Department at the University of Utah☆12Jan 9, 2020Updated 6 years ago
- A Code for Evaluating the IAPWS-95 Equation-of-State Model for Water☆11Jul 30, 2020Updated 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.
- ☆10Apr 22, 2019Updated 7 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Oct 26, 2021Updated 4 years ago
- ☆12Feb 5, 2024Updated 2 years ago
- ☆13Jul 11, 2017Updated 8 years ago
- Easy determine UNIFAC Groups☆13Oct 13, 2025Updated 7 months ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated last month