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
- 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.
- 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☆21Mar 31, 2026Updated last week
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- Interpreting graph convolutional filters of target prediction network☆48Mar 8, 2019Updated 7 years ago
- A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆31Oct 24, 2025Updated 5 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Nov 28, 2020Updated 5 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- 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
- The R package "httk" provides free, open-source data and models for toxicokinetics. The models are designed to use chemical-specific in v…☆30Sep 15, 2025Updated 6 months ago
- Open source library to work with molecular systems☆13Updated this week
- ☆49Jan 6, 2020Updated 6 years ago
- A Python wrapper for PaDEL-Descriptor software☆226Apr 28, 2025Updated 11 months ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 8 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- nlmixr2 estimation routines☆13Updated this 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 last month
- 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
- ☆10Apr 22, 2019Updated 6 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- ☆11Feb 5, 2024Updated 2 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Oct 26, 2021Updated 4 years ago
- ☆11Oct 23, 2025Updated 5 months ago
- ☆13Jul 11, 2017Updated 8 years ago
- Easy determine UNIFAC Groups☆13Oct 13, 2025Updated 5 months ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated last week