☆19Dec 1, 2025Updated 10 months ago
Alternatives and similar repositories for openochem
Users that are interested in openochem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GNN models and Datasets for Halogen BDEs☆15Nov 2, 2023Updated 2 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆19Jul 8, 2022Updated 4 years ago
- Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.☆11Nov 10, 2022Updated 3 years ago
- ☆18Jul 7, 2024Updated 2 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.
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 6 years ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆18Jun 25, 2024Updated 2 years ago
- A validating SMILES parser, with support for incomplete SMILES☆31Jan 14, 2025Updated last year
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆69Sep 13, 2024Updated 2 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆25Oct 2, 2024Updated 2 years ago
- ☆10Dec 4, 2021Updated 4 years ago
- Code for paper "Accelerating the discovery of materials for integrated/complex device"☆13Dec 20, 2023Updated 2 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆17Sep 17, 2020Updated 6 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.
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆29Jul 2, 2024Updated 2 years ago
- notebook repository☆12Jan 17, 2022Updated 4 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆96Sep 11, 2026Updated last month
- volume calculation and segmentation☆39May 20, 2024Updated 2 years ago
- ☆11Oct 1, 2025Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆94Aug 5, 2024Updated 2 years ago
- ☆10Feb 3, 2025Updated last year
- ☆17Jun 22, 2025Updated last year
- Graph convolutions in Keras with TensorFlow, PyTorch or Jax.☆118Jan 8, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Collect all media resources in one telegram bot☆11Aug 3, 2023Updated 3 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- ☆18Sep 16, 2024Updated 2 years ago
- faster docking☆21Apr 7, 2021Updated 5 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- OSRA source from http://cactus.nci.nih.gov/osra/☆39Aug 7, 2013Updated 13 years ago
- Yandex.Praktikum Data Engineering workshop materials☆12Feb 18, 2023Updated 3 years ago
- authenticator meant to be used with Scatter and Universal Authenticator Library☆14Jul 18, 2023Updated 3 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆16Jun 24, 2021Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Highly parallel molecular docking pipeline using Vina-GPU (dockerized) + AutoDock Vina CPU☆19Nov 19, 2024Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆221Feb 15, 2025Updated last year
- ☆15Sep 14, 2021Updated 5 years ago
- 2018 RDKit UGM☆14Sep 28, 2018Updated 8 years ago
- Practical Cheminformatics Blog Posts☆73Feb 10, 2026Updated 8 months ago
- ☆15Jun 8, 2022Updated 4 years ago
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 4 years ago