描述
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
螢幕擷取畫面
新功能
- 版本: 2.2.5
- 發佈日期:
- - When loading a file, avoid blocking the app to make the first visualization of the molecule.
- Small fix for default rendering mode. Back to ball & stick.
價錢
- 今天: $24.99
- 最小值: $24.99
- 最大值: $24.99
追蹤票價
開發人員
- UNamur
- 平台: macOS 應用程式 (4)
- 清單: 0 + 0
- 點數: 1 + 0 ¡
- 排名: 0
- 評測: 0
- 折扣: 0
- 影片: 0
- RSS: 訂閱
點數
-
- 1,590 바람처어럼
- +1
排名
未找到 ☹️
清單
未找到 ☹️
評測
成為第一個評論 🌟
其他資訊
- 版本: 2.2.5
- ID: be.UNamur.DrawMol
- 類別 :
macOS 應用程式›教育 - OS:
macOS,macOS 10.15 以上版本 - 大小:
31 Mb - 支援的語言 :
English - 內容分級:
4+ - Mac App Store 評分:
0 - 發佈日期:
- 發行日期:
你可能還喜歡
-
- Draw 3D Junior
- macOS 應用程式: 教育 由: Arjun Gupte
- $1.99
- 清單: 0 + 0 排名: 0 評測: 0
- 點數: 0 + 0 版本: 1.0 Draw 3D Junior is a fun way to learn and create 3D geometry. Simply click and drag in space in order to create a mesh,ranging from flowers to airplanes and buildings. Learn geometry ... ⥯
-
- Phylogenetic Tree Draw
- macOS 應用程式: 教育 由: Sigmar Stefansson
- $4.99
- 清單: 0 + 0 排名: 0 評測: 0
- 點數: 0 + 0 版本: 1.5 Draw plain, circular and radial phylogenetic trees in newick format. Reroot tree using long press. Rearrange tree with horizontal swipes on nodes. Save result as image or text ⥯
-
- Drawing Games: Draw & Color
- macOS 應用程式: 教育 由: RV AppStudios LLC
- 免費
- 清單: 0 + 0 排名: 0 評測: 0
- 點數: 1 + 866 (4.5) 版本: 1.5.9 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 ... ⥯
-
- How To Draw Caricatures
- macOS 應用程式: 教育 由: ANTHONY PETER WALSH
- $6.99
- 清單: 0 + 0 排名: 0 評測: 0
- 點數: 0 + 0 版本: 1.0 Caricature Drawings are a great laugh and enjoyed by all. Now you can easily learn the art of drawing caricatures with this series of 109 easy to follow video tutorials. Configure your ⥯
-
- 4D Draw
- macOS 應用程式: 教育 由: Jeff Weeks
- 免費
- 清單: 1 + 0 排名: 0 評測: 0
- 點數: 0 + 7 (3.3) 版本: 1.11 4D Draw is a simple vector-graphics app that lets you draw 4 dimensional figures. It represents each point's first three coordinates in the usual way, while using color to represent ... ⥯
- -100%
- Relax & Draw: Coloring Book
- macOS 應用程式: 教育 由: Kristian Hochreiter
- ▼ * 免費
$1.99-100% - 清單: 1 + 1 排名: 0 評測: 0
- 點數: 4 + 47 (4.4) 版本: 1.5 Welcome to Kids Coloring Drawing Book App for Little Ones! Let your child's imagination run wild with our easy-to-use coloring app, perfect for kids aged 2-6. Dive into a world of ... ⥯
-
- Explain Everything Whiteboard
- macOS 應用程式: 教育 由: Promethean Ltd.
- 免費
- 清單: 1 + 0 排名: 0 評測: 0
- 點數: 2 + 8,447 (4.6) 版本: 8.2 The iPad App Store Trend of the Year 2020 award-winning interactive whiteboard and note taking app for iPad. With over 25 million downloads across the globe, Explain Everything helps ... ⥯
-
- Search PubChem
- macOS 應用程式: 教育 由: Jae-Seung Lee
- 免費
- 清單: 0 + 0 排名: 0 評測: 0
- 點數: 0 + 5 (5.0) 版本: 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 ... ⥯
-
- DrawProfile
- macOS 應用程式: 教育 由: UNamur
- $17.99
- 清單: 0 + 0 排名: 0 評測: 0
- 點數: 0 + 0 版本: 2.2.0 DrawProfile is a powerful graphical interface to visualise and analyze the energy profile along an optimization, along a reaction coordinate, or along a distance, angle or dihedral ... ⥯
-
- Archimedes
- macOS 應用程式: 教育 由: Furnace Creek Software LLC
- * 免費
- 清單: 2 + 1 排名: 0 評測: 0
- 點數: 10 + 0 版本: 1.8.2 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 ... ⥯
-
- Ncalc - Graphing Calculator 84
- macOS 應用程式: 教育 由: Tran Duy
- 免費
- 清單: 1 + 0 排名: 0 評測: 0
- 點數: 4 + 4,473 (4.6) 版本: 2.2.2 Graphing calculator provides an UI similar to real graphing calculator 84. Graphing calculator. - Calculator supports function, polar and parametric graphs. - Press MODE and select ... ⥯
-
- Taculator Graphing Calculator
- macOS 應用程式: 教育 由: Di Venisco UG (haftungsbeschrankt)
- 免費
- 清單: 0 + 0 排名: 0 評測: 0
- 點數: 0 + 7,353 (4.5) 版本: 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, ... ⥯
-
- Feyn - Flashcards
- macOS 應用程式: 教育 由: Joaquin Alori
- 免費
- 清單: 3 + 0 排名: 0 評測: 0
- 點數: 7 + 90 (4.3) 版本: 1.0.1 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 ... ⥯
-
- Anki Notes: Flashcards Maker
- macOS 應用程式: 教育 由: 嘉夫 张
- * 免費
- 清單: 1 + 0 排名: 0 評測: 0
- 點數: 6 + 0 版本: 6.19 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 ... ⥯