Dynamic Compound Computation Library (DCCL)

English

Dynamic Compound Computation Library (DCCL) is a computational chemistry toolkit for reading and processing chemical compounds, calculating molecular descriptors and spectra, and predicting and analyzing chemical properties and performance. It aims to provide reusable algorithms and a flexible workflow for chemical data processing, spectrum computation, property prediction, and result analysis.

Planned Capabilities

• Read and standardize molecular structures and chemical data
• Calculate molecular descriptors and chemical spectra
• Predict physicochemical properties and application performance
• Analyze, compare, and visualize computational results
• Provide extensible interfaces for computational chemistry algorithms

Implemented Modules

• chemgraph/: extract ChemDraw structures and generate canonical molecular graphs
• dft/: read chemgraph JSON and calculate RDKit descriptors plus PySCF DFT properties

中文

动态化合物计算库（Dynamic Compound Computation Library，DCCL）是一个面向计算化学的工具库，用于读取和处理化合物、计算分子描述符与化学图谱，以及预测和分析化学性质与应用性能。项目旨在为化学数据处理、图谱计算、性质预测和结果分析提供可复用的算法与灵活的工作流程。

计划功能

• 读取并标准化分子结构和化学数据
• 计算分子描述符与化学图谱
• 预测理化性质及应用性能
• 分析、比较并可视化计算结果
• 为计算化学算法提供可扩展接口

已实现模块

• chemgraph/：提取 ChemDraw 结构并生成规范分子图
• dft/：读取 chemgraph JSON，计算 RDKit 分子描述符与 PySCF DFT 性质