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英文字典中文字典相关资料:


  • The RDKit Documentation — The RDKit 2025. 03. 3 documentation
    An overview of the RDKit; Installation; Getting Started with the RDKit in Python; The RDKit Book; Getting Started with Contributing to the RDKit; RDKit Cookbook; The RDKit database cartridge; Backwards incompatible changes; Python API Reference; Getting Started with the RDKit in C++
  • Links for rdkit - Tsinghua University
    Links for rdkit rdkit-2022 3 3-cp310-cp310-macosx_10_9_x86_64 whl rdkit-2022 3 3-cp310-cp310-macosx_11_0_arm64 whl rdkit-2022 3 3-cp310-cp310-manylinux_2_17_aarch64
  • rdkit rdkit: The official sources for the RDKit library - GitHub
    The RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python BSD license - a business friendly license for open source Core data structures and algorithms in C++
  • PCQM4Mv2 - Open Graph Benchmark
    Install rdkit: You will need rdkit>=2019 03 1 package to create molecular graphs Dataset object : Learn about how to prepare and use the dataset with our package Performance evaluator : Learn about how to evaluate models and save test submissions with our package
  • Installation — The RDKit 2025. 03. 3 documentation
    Below a number of installation recipes is presented, with varying degree of complexity Conda is an open-source, cross-platform, software package manager It supports the packaging and distribution of software components, and manages their installation inside isolated execution environments
  • rdkit - PyPI
    This repository holds the code to build RDKit platform wheels for Linux, macOS, and Windows on Github Action and Circle CI The wheels contain the compiled platform-specific dynamic libraries (* so, * dylib, and * dll) and are available at PyPI RDKit can easily be installed using
  • RDKit — PyRosetta 4. 0 documentation - Johns Hopkins University
    addRing (self: pyrosetta rosetta RDKit RingInfo, atomIndices: pyrosetta rosetta std vector_int, bondIndices: pyrosetta rosetta std vector_int) → int ¶ C++: RDKit::RingInfo::addRing(const class std::vector<int, class std::allocator<int> > , const class std::vector<int, class std::allocator<int> > ) –> unsigned int
  • RDKit - GitHub
    JavaScript package for interactive rendering of 2D chemical structures in the browser RDKit has 40 repositories available Follow their code on GitHub
  • Installation — The RDKit 2019. 09. 1 documentation - Read the Docs
    Below a number of installation recipes is presented, with varying degree of complexity Conda is an open-source, cross-platform, software package manager It supports the packaging and distribution of software components, and manages their installation inside isolated execution environments
  • RDKit for Beginners: A Gentle Introduction to Cheminformatics
    What is RDKit? RDKit is a free, open-source toolkit for cheminformatics - the field that combines chemistry with computer science Imagine having a digital chemistry lab where you can: Analyze thousands of molecules in seconds Predict chemical properties without test tubes
  • MIT Open Access Articles - Massachusetts Institute of Technology
    Here, we introduce an open source Python wrapper for RDKit designed to provide consistent handling of stereochemical information in applying retrosynthetic transfor- mations encoded as SMARTS strings
  • RDKit
    Development infrastructure for the RDKit software provided by GitHub and SourceForge Commercial support and services for the RDKit are available from T5 Informatics GmbH
  • The RDKit database cartridge — The RDKit 2025. 03. 3 documentation
    The RDKit database cartridge¶ What is this?¶ This document is a tutorial and reference guide for the RDKit PostgreSQL cartridge
  • rdkit安装指南-常见问题解决（rdkit找不到包、下载时加载0%）_使用 conda 安装 rdkit卡在-CSDN博客
    本文档详细介绍了如何在Windows和Linux系统上安装RDKit，包括使用Anaconda创建虚拟环境、更换源以及安装过程中的常见问题解决方案。此外，还展示了如何通过Python使用RDKit进行分子操作和图像生成，适合化学信息学领域的初学者。
  • 化学信息学库RDKit安装 - CSDN博客
    RDKit 是用 C++ 和 Python 编写的化学信息学和 机器学习 软件的 Python库，人工智能与化学、生物、药学交叉领域的必备包。 笔者每次在安装时总会遇到点奇奇怪怪的东西（如使用conda安装后一直卡在搜索界面），特记录一下。 笔者这里使用 Ubuntu 机器进行测试，推荐使用 Conda 安装。 笔者用过比较好用的源有 清华大学源，当然可以选择本校或者附近高校的源（从 校园网联合镜像站 查询）获取更快的下载体验，这里使用 兰州大学源： 复制源内容： show_channel_urls: true default_channels: - https: mirrors lzu edu cn anaconda pkgs main





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