RDKit中文教程
☆16Jun 21, 2020Updated 6 years ago
Alternatives and similar repositories for RDKitBook_zhCN
Users that are interested in RDKitBook_zhCN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Coming Soon...☆10Mar 14, 2022Updated 4 years ago
- Prediction and re-engineering of the cofactor specificity of Rossmann-fold proteins☆15Nov 5, 2023Updated 2 years ago
- Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)☆13Jun 15, 2017Updated 9 years ago
- structure-based explanation methods☆29Apr 27, 2024Updated 2 years ago
- ☆14Apr 10, 2024Updated 2 years ago
- 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.
- ☆15Dec 29, 2022Updated 3 years ago
- Pytorch Implementation of the original DeepDTA paper (https://github.com/hkmztrk/DeepDTA/)☆14Dec 3, 2024Updated last year
- a multi-property optimization method.☆34Dec 10, 2024Updated last year
- AI-powered macromolecular refinement☆47Apr 26, 2026Updated 2 months ago
- ☆10Feb 12, 2025Updated last year
- Solvent Accessible Surface Areas of Biomolecules and their Complexes☆19Jun 9, 2026Updated last month
- A python library to provide low code support for static and interactive data visualizations ✨☆14Mar 18, 2024Updated 2 years ago
- Test data for paper “αExtractor: a web server for automatic extraction of chemical structure from literature”☆19Dec 26, 2023Updated 2 years ago
- ☆20Nov 10, 2021Updated 4 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.
- Source code for TKDE'22 "KG-MTL: Knowledge Graph Enhanced Multi-Task Learning for Molecular Interaction"☆28Jul 9, 2022Updated 4 years ago
- Agentic framework combining the power of LLMs with domain-specific tools for materials science, enabling property extraction, simulations…☆18May 1, 2025Updated last year
- Deep learning model for predicting adsorption isotherms of MOFs☆17Oct 5, 2022Updated 3 years ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆14Aug 26, 2025Updated 10 months ago
- RIESLING: Super-enhancer identification. (Rapid Identification of EnhancerS LInked to Nearby Genes)☆10Jun 28, 2018Updated 8 years ago
- A JupyterLab plugin implementing the XSMILES visualization☆12Aug 7, 2023Updated 2 years ago
- A set of tools to analyze oxDNA/oxRNA simulations of DNA/RNA☆21Jul 7, 2022Updated 4 years ago
- ☆41Feb 28, 2026Updated 4 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 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.
- Python library for identification and masking of low-complexity regions in nucleotide sequences☆13Mar 27, 2026Updated 3 months ago
- Mirror of the NIST ISODB API (https://adsorption.nist.gov/isodb)☆17Feb 27, 2026Updated 4 months ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆22Apr 28, 2026Updated 2 months ago
- Python Implementation of MetaNeighbor scRNAseq Analysis Method☆11Nov 11, 2025Updated 8 months ago
- This project provides an implementation of the Chow break test.☆10Jun 16, 2023Updated 3 years ago
- PocketDTA☆40Nov 21, 2025Updated 7 months ago
- Base-pair resolution detection of transcription factor binding site by deep deconvolutional network☆10Sep 12, 2017Updated 8 years ago
- Transcriptional regulatory network inference from gene expression and prior information with LASSO-StARS☆15May 3, 2022Updated 4 years ago
- A Python package for extracting confidence scores from LLM models outputs, particularly using log probabilities.☆19Sep 15, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- CodonBert: a BERT-based architecture tailored for codon optimization using the cross-attention mechanism.☆43Sep 12, 2024Updated last year
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆25Updated this week
- Split a MOF into its building blocks.☆25Dec 24, 2022Updated 3 years ago
- ☆11Aug 1, 2024Updated last year
- GridMAT-MD membrane analysis program☆26Sep 15, 2018Updated 7 years ago
- ☆12Dec 26, 2019Updated 6 years ago