Chemopy

KO | EN

gitlite — search

#python #typescript #llm #android #machine-learning #rust #deep-learning #docker #macos #windows #awesome #awesome-list #security #mcp

(★ 15)

ChemoPy: freely available python package for computational biology and chemoinformatics.

Chemopy 최신버젼 다운로드

최종 버전 다운로드 (.zip)

// repository documentation

Was this content helpful?

★ 0 (0 ratings)

# ChemoPy
ChemoPy: freely available python package for computational biology and chemoinformatics.

# What's this

For the google code is out of service, users can not download Chemopy by http://code.google.com/p/pychem/downloads/list.
Here is a new repository for ChemoPy.

[ChemDes](http://www.scbdd.com/chemdes) in an online computational platform based on Chemopy, which is free for users without programming skills.

# Introduction

Molecular representation for small molecules has been routinely used in QSAR/SAR, virtual screening, database search, ranking, drug ADME/T prediction and other drug discovery processes. To facilitate extensive studies of drug molecules, we developed a freely available, open-source python package called chemoinformatics in python (ChemoPy) for calculating the commonly used structural and physicochemical features. It computes 16 drug feature groups composed of 19 descriptors that include 1135 descriptor values. In addition, it provides seven types of molecular fingerprint systems for drug molecules, including topological fingerprints, electro-topological state (E-state) fingerprints, MACCS keys, FP4 keys, atom pairs fingerprints, topological torsion fingerprints and Morgan/circular fingerprints. By applying a semi-empirical quantum chemistry program MOPAC, ChemoPy can also compute a large number of 3D molecular descriptors conveniently.

# Download
You can download here or contact biomed@csu.edu.cn to get the code.

Chemopy

Chemopy 최신버젼 다운로드

오늘의 추천 프로젝트

Was this content helpful?

Recent Feedback

Chemopy

Chemopy 최신버젼 다운로드

오늘의 추천 프로젝트

Was this content helpful?

Recent Feedback

Download README