Application for detecting functional groups of a molecules.
☆17Jul 17, 2023Updated 2 years ago
Alternatives and similar repositories for pyCheckmol
Users that are interested in pyCheckmol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13Jan 23, 2025Updated last year
- ☆13Apr 4, 2025Updated last year
- Tool collection to integrate and mix OpenEye and OpenMM☆14Jul 17, 2023Updated 2 years ago
- A simple molecule fragmentation method.☆41Oct 20, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆45Aug 25, 2025Updated 8 months ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 11 months ago
- A multi-page application to visualize and predict Covid numbers☆23May 19, 2025Updated 11 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 3 years ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Sep 13, 2018Updated 7 years ago
- [ICML 2023] Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction☆26Nov 10, 2023Updated 2 years ago
- A modern healthcare platform enabling secure patient data management, intelligent appointment scheduling, and medical record tracking. Bu…☆28Mar 15, 2026Updated last month
- A potential solution to the early-stage small molecule hit identification☆16Jan 27, 2026Updated 3 months ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 2 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 high-performance toolkit for atomistic simulations in JAX.☆175Updated this week
- ☆12May 13, 2022Updated 3 years ago
- Generate 90s MS Wordart from Node or Docker☆11May 15, 2023Updated 2 years ago
- Ligand binding site prediction and virtual screening☆12Oct 26, 2018Updated 7 years ago
- The code corresponding to Predictive Minisci Late Stage Functionalization with Transfer Learning☆12Nov 20, 2024Updated last year
- A script able to extract ligands from pdb structure(s) and remove them from the original structure. The ligands are identified according …☆15Jul 13, 2022Updated 3 years ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- A package for association analysis using the ECLAT method.☆26Feb 8, 2024Updated 2 years ago
- Code to analyze the data from DNA-encoded libraries (DELs)☆11Jul 12, 2023Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated last year
- Molecular Annotation and Recognition for Curating Unravelled Structures☆24Jan 15, 2026Updated 3 months ago
- Grid Generation☆11Mar 7, 2024Updated 2 years ago
- GTM (Generative Topographic Mapping)☆17Jul 15, 2019Updated 6 years ago
- Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep L…☆11Apr 1, 2023Updated 3 years ago
- 📈 Uptime monitor and status page for Suliman Sharif, powered by @upptime☆19Updated this week
- ☆20Jul 3, 2024Updated last year
- This is a react application focused on healthcare and services full project is designed for a practice project with some minimal requirem…☆12May 17, 2022Updated 3 years ago
- LaTeX package for generating chemical structural formula from ChemDraw files or SMILES notations using Open Babel☆32Nov 12, 2022Updated 3 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.
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆54Apr 20, 2026Updated 2 weeks ago
- ☆10Oct 28, 2022Updated 3 years ago
- ☆11Sep 2, 2024Updated last year
- A fragment-based molecular assembly toolkit☆44Apr 28, 2026Updated last week
- Encoder-decoders for translating different chemical formats.☆20Sep 17, 2025Updated 7 months ago
- SvelteKit hash-based routing demo☆12Dec 21, 2024Updated last year
- A Fast Chemical Graph Generator☆93Mar 5, 2026Updated 2 months ago