説明
CITATION
If you use DrawMol for your scientific work, please cite the DrawMol program in your papers:
DrawMol, Vincent LIEGEOIS, UNamur, www.unamur.be/drawmol
All papers that cite DrawMol will be listed on the website
FUNCTIONALITIES
With DrawMol, you can:
A) Build a molecular structure from scratch
- Build a structure by clicking and dragging to add atoms and bonds.
You can then refine your structure in one click using UFF force field optimization. When building a structure, DrawMol can guess for you the type of bonds (single, double, triple or aromatic bonds) or you can force it by clicking on a bond.
Moreover, hydrogen atoms can be added automatically
- Save your structure in xyz format or build a gaussian or gamess input file directly.
For Gamess, if the program is installed locally, you can even launch the job from DrawMol (in the background) and follow the progression of the job.
- Paste directly a structure into the Cartesian Editor of DrawMol. It can recognize XYZ, Gaussian, Gamess, Turbomole and Z-matrix formats.
The Cartesian Editor can also be used to output the structure in any of these formats as well as to modify a given structure by adding/removing some atoms or by changing a given atom element.
- Import a structure from ChemSpider database
B) Visualize molecular structure as well as molecular properties
- Open XYZ, MDL molfile, Gaussian log, Gaussian fchk, Gamess log, Dalton out, Molpro out file formats.
- In addition to the molecular structure, DrawMol can read various molecular properties (for now only available for Gaussian fchk file format):
. Mulliken charges
. Dipole moment
. Polarizability and first-hyperpolarizability
. Vibrational normal modes
. Magnetic shieldings (NMR)
. Molecular Orbitals from the basis set and LCAO coefficients
- Visualize molecular properties:
. Atom labels
. Mulliken Charges
. NMR chemical shifts
. Dipole moment vector
. Beta vector
. Unit sphere representation of the polarizability and hyperpolarizability
. Atomic displacements of a vibrational normal modes via vectors, spheres or even animation
. Molecular Orbital isosurfaces
- Open gaussian cube files and visualize isosurfaces of the stored date.
C) In addition, DrawMol provide some tools to:
- Make two molecules or fragments to coincide with each other using a matching procedure (least-square approach)
- Orient the Z axis of a molecule to be either perpendicular to a plane made by three or more atoms or going through two or more atoms using a least-square approach.
D) Save any structure:
- As a picture either in png, tiff, jpeg or dae (Collada)
- As a movie for the animation of the normal modes
- As a XYZ, CIF, PDB files
- As a h5mol file. This format is basically a HDF5 container (https://www.hdfgroup.org) that store all the molecular properties as well as the visualization preferences.
This file can be read by DrawMol but can also be parsed easily using the C, Fortran, Python, … and even dump (with h5dump utility) into a ascii file (See https://www.hdfgroup.org for more details).
CONTACT AND HELP
If you have any issue, please send an e-mail at drawmol@unamur.be
スクリーンショット
新機能
- バージョン: 1.10.0
- アップデート:
- - Few bug fixes
NOTE:
This will be the last version for macOS 10.13 (High Sierra) and 10.14 (Mojave).
The next version (2.0.0) will require maOS Catalina (10.15) and later
価格
- 今日: $24.99
- 最小値: $24.99
- 最大: $24.99
料金のチェック
デベロッパー
ポイント
-
- 3,681 바람처어럼
ランキング
見つかりませんでした ☹️
リスト
見つかりませんでした ☹️
レビュー
最初のクチコミを書こう!
情報
あなたも好きかも
-
- Drawing Games: Draw & Color
- macOS アプリ: 教育 作者: RV AppStudios LLC
- フリー
- リスト: 0 + 0 ランキング: 0 レビュー: 0
- ポイント: 0 + 106 バージョン: 1.2.8 Enjoy hours of fun with our collection of drawing games for kids. Kids learn to draw, get to connect the dots, even get to glow paint in our coloring book. Kids love to imagine and ...
-
- Search PubChem
- macOS アプリ: 教育 作者: Jae-Seung Lee
- フリー
- リスト: 0 + 0 ランキング: 0 レビュー: 0
- ポイント: 0 + 4 バージョン: 4.2 The app allows to search compounds through PubChem and helps to keep information on solutions made of those compounds. I. Compounds Tab Search the open chemistry database 'PubChem' at ...
-
- Knowledge Park: Baby Learning
- macOS アプリ: 教育 作者: RMB Games - Educational Academy
- * フリー
- リスト: 0 + 0 ランキング: 0 レビュー: 0
- ポイント: 2 + 22 バージョン: 1.2.18 Welcome to Knowledge Park - cool educational 3D mini games for children in which preschoolers can learn to speak, count, read and draw. Learning games are a great way to spend time ...
-
- Flashcards Deluxe
- macOS アプリ: 教育 作者: OrangeOrApple.com
- * $3.99
- リスト: 2 + 1 ランキング: 0 レビュー: 0
- ポイント: 1 + 289 バージョン: 4.67 Flashcards Deluxe is an easy to use, yet powerful flashcard app which you can use to study just about anything you want. I use this app for my own Chinese studies, and am constantly ...
-
- Archimedes
- macOS アプリ: 教育 作者: Furnace Creek Software LLC
- * フリー
- リスト: 2 + 1 ランキング: 0 レビュー: 0
- ポイント: 9 + 0 バージョン: 1.7.1 Archimedes is a Markdown editor designed to make mathematical writing easy with inline LaTeX support. MARKDOWN EDITING At its core, Archimedes is a fully-featured plain text and ...
-
- Isometric Paper
- macOS アプリ: 教育 作者: Heiko Etzold
- フリー
- リスト: 0 + 0 ランキング: 0 レビュー: 0
- ポイント: 0 + 40 バージョン: 2.1.1 With this app you can draw isometric views of several solids.
-
- GeoGebra Geometry
- macOS アプリ: 教育 作者: International GeoGebra Institute (IGI)
- フリー
- リスト: 1 + 0 ランキング: 0 レビュー: 0
- ポイント: 4 + 0 バージョン: 6.0.840 Easily construct triangles, drag points, draw parallel lines, intersect circles, save and share your results. Millions of people around the world use GeoGebra to learn mathematics and ...
-
- Taculator Graphing Calculator
- macOS アプリ: 教育 作者: Di Venisco UG (haftungsbeschrankt)
- * フリー
- リスト: 0 + 0 ランキング: 0 レビュー: 0
- ポイント: 0 + 6,892 バージョン: 1.3.3 TACULATOR GRAPHING CALCULATOR Your graphing calculator for high school and college students. Includes all the commands and functions for advanced math, list, statistics, distribution, ...
-
- Anki Notes: Flashcards Maker
- macOS アプリ: 教育 作者: 嘉夫 张
- フリー
- リスト: 1 + 0 ランキング: 0 レビュー: 0
- ポイント: 5 + 0 バージョン: 6.10 Anki Notes is a memory app that makes learning easy. Based on Forgetting Curve, using the SM2 algorithm to repeatedly remind you to review. The goal is to help you remember anything ...
-
- Ncalc - Graphing Calculator 84
- macOS アプリ: 教育 作者: Tran Duy
- * フリー
- リスト: 0 + 0 ランキング: 0 レビュー: 0
- ポイント: 0 + 3,537 バージョン: 2.2.0 Graphing calculator provides an UI similar to real graphing calculator 84. Graphing calculator. - Calculator supports function, polar and parametric graphs. - Press MODE and select ...
-
- DeTeXt
- macOS アプリ: 教育 作者: Venkata Subrahmanyan Govindarajan
- フリー
- リスト: 0 + 0 ランキング: 0 レビュー: 0
- ポイント: 0 + 34 バージョン: 1.7 Finding the symbol you want to use in LaTeX can be hard since you can't memorize all the commands and packages for every symbol. DeTeXt tries to solve this problem by giving you two ...
-
- Feyn - Flashcards
- macOS アプリ: 教育 作者: Joaquin Alori
- * フリー
- リスト: 3 + 0 ランキング: 0 レビュー: 0
- ポイント: 7 + 79 バージョン: 0.28.3 Use flashcards, spaced-repetition, and your Apple Pencil to study with Feyn! Taking your own notes by hand and spaced-repetition are the best way to learn new concepts, and with Feyn ...
-
- ClassTime: School & College
- macOS アプリ: 教育 作者: Rx Software Limited
- フリー
- リスト: 0 + 0 ランキング: 0 レビュー: 0
- ポイント: 0 + 5 バージョン: 3.1.2 Looking for a timetable app for school or college? ClassTime does that - and a lot more. Download now for free and enjoy the following features! Timetable - Get class notifications and
-
- ElectronVisualized
- macOS アプリ: 教育 作者: Wonmo Seong
- フリー
- リスト: 0 + 0 ランキング: 0 レビュー: 0
- ポイント: 2 + 0 バージョン: 1.6 Discover the fascinating world of quantum mechanics with ElectronVisualized, a cutting-edge augmented reality app that brings chemistry to life. ElectronVisualized allows you to ...