Debian Edu Project
Summary
Chemistry
데비안 Edu 화학 관련 어플리케이션

이 메타패키지는 화학을 가르치는 데 사용될 수 있는 여러 어플리케이션에 의존합니다.

Description

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Debian Edu Chemistry packages

Official Debian packages with high relevance

Avogadro
분자 그래픽 및 모델링 시스템
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Avogadro는 분자 및 생체분자를 대상으로 하는 분자 그래픽 및 모델링 시스템입 니다. 분자 궤도 및 정전기 전위와 같은 특성을 시각화할 수 있으며 직관적인 분 자 빌더를 특징으로 합니다.

특징은 아래와 같습니다:

  • 자동 force-field 기반에 지오메트리 최적화 기능을 갖춘 분자 모델러
  • 제약 조건 및 이형태체 검색을 포함하는 분자 역학
  • 분자 궤도 및 일반 등밀도면 시각화
  • 진동의 시각화 및 진동 스펙트럼 플로팅
  • 결정학상의 단위 세포 지원
  • Gaussian, GAMESS 및 MOLPRO 양자 화학 패키지를 위한 입력 생성
  • 유연한 플러그인 아키텍쳐 및 파이썬 스크립팅

Avogadro가 읽을 수 있는 파일 형식은 PDB, XYZ, CML, CIF, Molden 및 Gaussian, GAMESS, MOLPRO 출력입니다.

Please cite: Marcus D Hanwell, Donald E Curtis, David C Lonie, Tim Vandermeersch, Eva Zurek and Geoffrey R Hutchison: Avogadro: An advanced semantic chemical editor, visualization, and analysis platform. (eprint) J. Cheminf. 4:17 (2012)
Registry entries: Bio.tools  SciCrunch 
Chemtool
chemical structures drawing program
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Chemtool is a GTK+ based 2D chemical structure editor for X11. It supports many bond styles, most forms of text needed for chemical typesetting and splines/arcs/curved arrows.

Drawings can be exported to MOL and PDB format, SVG or XFig format for further annotation, as a PiCTeX drawing, as a bitmap or as Postscript files (several of these through XFig's companion program fig2dev).

The package also contains a helper program, cht, to calculate sum formula and (exact) molecular weight from a chemtool drawing file. Cht can either be called directly by Chemtool or on the console.

Please cite: Matthias Brüstle: Chemtool - Moleküle zeichnen mit dem Pinguin. (eprint) Nachr. Chem. 49(11):1310-1313 (2001)
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Easychem
고품질 분자 및 2D 화학식 그리기
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EasyChem은 PDF, PS, LaTeX, fig로 저장할 수 있는 분자 고품질 다이어그램 및 2D 화학식 생성을 도와주는 프로그램입니다.

EasyChem은 원래 화학 책에 대한 다이어그램을 작성하기 위해 개발되었으며, 지 금은 상용 및 비상용 화학 관련 책을 위해 사용됩니다.

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Education-menus
Debian Edu menu reorganization
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A package to reorganize menu branches in order to get a structure easy to use for teachers and students.

Gchempaint
GNOME2 데스크탑을 위한 2D 화학 구조 편집기
Maintainer: Debichem Team (Adrian Bunk)
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GChemPaint는 다중 문서 인터페이스를 갖는 2D 화학 구조를 위한 편집기입니다. 추출된 분자는 NIST Webbook 및 PubChem에서 검색할 수 있습니다.

Gdis
molecular and crystal model viewer
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A GTK+ based program for the display and manipulation of isolated molecules, periodic systems and crystalline habits. It is in development, but is nonetheless fairly functional. It has the following features:

  • Support for several file types (CIF, BIOSYM, XYZ, XTL, MARVIN, and GULP)
  • A simple molecular creation and manipulation tool
  • A dialogue for creating starting configurations for molecular dynamics simulations
  • Assorted tools for visualization (geometry information, region highlighting, etc.)
  • Animation of BIOSYM files (also rendered animations, see below)

GDIS also allows you to perform the following functions through other packages:

  • Model rendering (courtesy of POVRay)
  • Energy minimization (courtesy of GULP)
  • Morphology calculation (courtesy of cdd)
  • Space group processing (courtesy of SgInfo)
  • View the Periodic Table (courtesy of GPeriodic)
  • Load additional filetypes, such as PDB (courtesy of Babel)
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Gperiodic
주기율표 어플리케이션
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GPeriodic은 화학 원소의 주기율표를 통해 검색하고, 각 요소의 자세한 정보를 볼 수 있도록 하는 작은 X/GTK+ 기반 프로그램입니다. 118 요소는 현재 리스트되어 있습니다.

Kalzium
periodic table and chemistry tools
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Kalzium is a full-featured chemistry application, including a Periodic Table of Elements, chemical reference, chemical equation solver, and 3D molecule viewer.

This package is part of the KDE education module.

Pymol
Molecular Graphics System
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PyMOL is a molecular graphics system targeted at medium to large biomolecules like proteins. It can generate high-quality publication-ready molecular graphics images and animations.

Features include:

  • Visualization of molecules, molecular trajectories and surfaces of crystallography data or orbitals
  • Molecular builder and sculptor
  • Internal raytracer and movie generator
  • Fully extensible and scriptable via a Python interface

File formats PyMOL can read include PDB, XYZ, CIF, MDL Molfile, ChemDraw, CCP4 maps, XPLOR maps and Gaussian cube maps.

Registry entries: Bio.tools  SciCrunch 

Official Debian packages with lower relevance

Rasmol
생물학 고분자의 시각화
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RasMol은 단백질, 핵산, 작은 분자의 시각화를 위한 분자 그래프 프로그램입니다. 이 프로그램의 목적은 출판물 품질 이미지의 표시, 교육, 생성입니다.

이 프로그램은 분자 좌표 파일을 읽어서 대화식으로 분자를 다양한 색 구성과 분자 표현으로 화면에 표시합니다. 현재 사용 가능한 표현으로는 depth-cued wireframes, 'Dreiding' sticks, spacefilling (CPK) spheres, ball and sticky, Solid and strand biomolecular ribbons, atom labels, dot surfaces를 포함합니다.

지원되는 입력 파일 형식으로는 Protein Data Bank (PDB), Tripos Associates' Alchemy and Sybyl Mol2 formats, Molecular Design Limited's (MDL) Mol file format, Minnesota Supercomputer Center's (MSC) XYZ (XMol) format, CHARMm format, CIF format and mmCIF format을 포함합니다.

이 패키지는 두개의 RasMol 버젼을 설치합니다. rasmol-gtk는 현대적 GTK 기반의 사용자 인터페이스를 가지고 있으며 rasmol-classic은 오래된 Xlib GUI 버젼입니다.

The package is enhanced by the following packages: rasmol-doc
Please cite: Roger A. Sayle and E. James Milner-White: RasMol: Biomolecular graphics for all. (PubMed) Trends in Biochemical Sciences (TIBS) 20(9):374 (1995)
Registry entries: Bio.tools 
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*Popularitycontest results: number of people who use this package regularly (number of people who upgraded this package recently) out of 201414