ChemLG is a smart and massive parallel molecular library generator for chemical and materials sciences.
☆21Oct 16, 2020Updated 5 years ago
Alternatives and similar repositories for chemlg
Users that are interested in chemlg are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆176Apr 24, 2026Updated last month
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- Polymer property prediction with GNNs and deep set learning.☆32May 31, 2023Updated 3 years ago
- ☆24Jan 5, 2026Updated 5 months ago
- Molecular Visualization powered by Plotly☆18Aug 28, 2022Updated 3 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Format Matplotlib scientific plots☆19Feb 5, 2022Updated 4 years ago
- eMetabolomics project: Mass Annotation based on in silico Generated Metabolites☆17Oct 30, 2022Updated 3 years ago
- A script designed to track the detailed submission status on ACS Publishing Platform.☆25Jul 10, 2025Updated 11 months ago
- Etomica is a molecular simulation framework written in Java, developed at the Department of Chemical & Biological Engineering at the Uni…☆16Jun 2, 2026Updated last week
- A basic DNN tutorial in PyTorch, for persons without a background in Linux, Python, or remote servers☆10Apr 2, 2020Updated 6 years ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆33Sep 3, 2024Updated last year
- Tools to facilitate NLP of scientific literature☆19Nov 29, 2021Updated 4 years ago
- The repository for the generative pretrained model on polymer generation☆19Mar 20, 2026Updated 2 months ago
- The MFAssignR package was designed for multi-element molecular formula (MF) assignment of ultrahigh resolution mass spectrometry measurem…☆27Aug 12, 2024Updated last year
- 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.
- ☆51May 21, 2026Updated 3 weeks ago
- ☆15Jan 21, 2025Updated last year
- ☆13Aug 23, 2025Updated 9 months ago
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated 2 years ago
- ☆10Dec 15, 2023Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- Computational chemistry software tutorials☆27Jan 15, 2019Updated 7 years ago
- CheTo - Chemical Topic Modeling☆34Apr 12, 2021Updated 5 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A Schrödinger-Poisson solver for 2D materials with 1D interfaces (wires)☆22Jan 24, 2022Updated 4 years ago
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆18Sep 19, 2022Updated 3 years ago
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Nov 24, 2019Updated 6 years ago
- Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.☆37May 12, 2026Updated 3 weeks ago
- Automated BigSMILES conversion workflow and dataset for homopolymeric macromolecules☆20Jun 9, 2024Updated 2 years ago
- Variational Autoencoder for Molecules☆32Jan 2, 2019Updated 7 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆67Sep 10, 2025Updated 9 months ago
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated last year
- Richard Skelton's code for dislocations☆12Jan 23, 2019Updated 7 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.
- ☆13Apr 12, 2023Updated 3 years ago
- A flask app for chatting with gpt-3-turbo written primarily by gpt-3-turbo☆15Mar 24, 2023Updated 3 years ago
- AiiDA plugin for Gaussian quantum chemistry software☆12Feb 21, 2026Updated 3 months ago
- Unified machine learning model for predicting polymer properties through human language instructions☆31May 6, 2025Updated last year
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 6 years ago
- Repository for c++ sample codes and descriptions for C++☆38Updated this week
- Python program for calculating 1D (i.e. planar) equilibrium semiconductor band diagrams☆13Jan 2, 2014Updated 12 years ago