SweetMollyGrace - Import molecule file format to various 3D fomat

SweetMollyGrace is a suite of freeware tools for automating work of rendering and animating molecules. Imports molecules in PDB, MOL XYZ format (Babel) Generates high quality images of molecules using raytracing tools (Povray and Raster3D). Makes 4 kinds of animation (only rotation around axes) using frames generated by Povray, Raster3D, Rasmol and Qmol. Saves animation in AVI, MPEG, GIF, MOV and FLIC. Generates and views 3D files (without texture) in the following formats: VRML (WRL) Autocad (DXF), 3DStudio (3DS) Wavefront (OBJ) Lightwave (LWO) DirectX (X) and RAW. Imports and manages POV and VRML files generated by Accelrys "ViewerLite 5.0" (not included download). Makes and views Postscript (PS) images.

Website : http://rodomontano.altervista.org/engSweetMG.php

Pubchem - The largest chemical database by NLM


PubChem provides information on the biological activities of small molecules. It is a component of NIH's Molecular Libraries Roadmap Initiative. PubChem includes substance information, compound structures, and bioactivity data in three primary databases, PCSubstance, PCCompound, and PCBioAssay, respectively

- PCSubstance contains more than 15 million records. You can check the count of substance records as of today.
- PCCompound contains more than 10 million unique structures. You can check the count of compound records as of today.
- PCBioAssay contains more than 300 bioassays. Each bioassay contains a various number of data points. You can check the count of bioassay records as of today.

The Substance/Compound database, where possible, provides links to bioassay description, literature, references, and assay data points. The BioAssay database also includes links back to the Substance/Compound database. PubChem is integrated with Entrez, NCBI's primary search engine, and also provides compound neighboring, sub/superstructure, similarity structure, bioactivity data, and other searching features.

PubChem contains substance and bioassay information from a multitude of depositors. You can check the PubChem data source status as of today. PubChem Data Source

Website : http://pubchem.ncbi.nlm.nih.gov


iMol - Molecular visualizer for MacOSX

iMol is a free molecular visualization application for Mac OS X operating system. The program is an indispensable tool for chemists and molecular biologists. iMol allows loading molecules using several file formats: PDB, XYZ, MOL2, HIN, CAR, ALC, BIO. The molecules can be saved as PDB, XYZ or BIO files. The BIO file stores all view and rendering settings (e.g. colors, lighting, orientation of molecules). iMol can easily handle both small and large molecules, it can load multiple molecules, move and rotate them independently.
The program can meaure distances, angles, and torsional angles between atoms. Molecules can be superimposed and RMSD (Root Mean Square Deviation) between atoms coordinates can be calculated. Additionaly, protein chains can be structurally aligned to detect regions of high structural similarity. iMol can load multimodel PDB files and display them as a dynamics trajectory.
iMol supports QuickTime movie format for rendering molecular dynamics trajectories and molecular animations. The movies are efficiently compressed for web applications.

Website : http://www.pirx.com/iMol/

Visual molecular dynamics - Mplecular graphics viewer

VMD is designed for the visualization and analysis of biological systems such as proteins, nucleic acids, lipid bilayer assemblies, etc. It may be used to view more general molecules, as VMD can read standard Protein Data Bank (PDB) files and display the contained structure. VMD provides a wide variety of methods for rendering and coloring a molecule: simple points and lines, CPK spheres and cylinders, licorice bonds, backbone tubes and ribbons, cartoon drawings, and others. VMD can be used to animate and analyze the trajectory of a molecular dynamics (MD) simulation. In particular, VMD can act as a graphical front end for an external MD program by displaying and animating a molecule undergoing simulation on a remote computer.

Key features of VMD include:
- Support for all major computer platforms
- Many excellent VMD tutorials developed locally, and by the research community at large
- No limits on the number of molecules, atoms, residues or number of trajectory frames, except available memory
- Many molecular rendering and coloring methods
- Stereo display capability
- Extensive atom selection syntax for choosing subsets of atoms for display (includes boolean operators, regular expressions, and more)
- Support for over 60 molecular file formats and data types through an extensive library of built-in file reader/writer plugins and translators
- VMD includes a multiple sequence alignment plugin, a unified bioinformatics analysis environment that allows one to organize, display, and analyze both sequence and structure data for proteins and nucleic acids.
- Ability to export displayed graphics to files which may be processed by a number of popular ray tracing and image rendering packages, including POV-Ray, Rayshade, Raster3D, and Tachyon

Website : http://www.ks.uiuc.edu/Research/vmd/

ACD/ChemSketch - Chemical Intelligence in a Comprehensive Drawing Package


Visualize a chemically intelligent drawing interface that provides a portal to an entire range of analytical tools, and facilitates the transformation of structural or analytical data into professional, easy-to-decipher reports or presentations. Advanced Chemistry Development, Inc., (ACD/Labs) has developed such an interface, and has integrated it with every desktop software module they produce. To date, over 500,000 chemists have incorporated ACD/Labs' chemical drawing and graphics package, ACD/ChemSketch, into their daily routines. Academic institutions worldwide have adopted this software as an interactive teaching tool to simplify and convey chemistry concepts to their students, and publishing bodies such as Thieme, the publisher of Science of Synthesis, consider it to be "...supportive of the organic chemistry publisher's role, both in the construction of compounds and their basic analysis."

QuteMol - Interactive and Innovative Molecular Graphics


QuteMol is an open source (GPL), interactive, high quality molecular visualization system. QuteMol exploits the current GPU capabilites through OpenGL shaders to offers an array of innovative visual effects. QuteMol visualization techniques are aimed at improving clarity and an easier understanding of the 3D shape and structure of large molecules or complex proteins.


- Real Time Ambient Occlusion
- Depth Aware Silhouette Enhancement
- Ball and Sticks, Space-Fill and Liquorice visualization modes
- High resolution antialiased snapshots for creating publication quality renderings
- Automatic generation of animated gifs of rotating molecules for web pages animations
- Interactive rendering of large molecules and protein (>100k atoms)
- Standard PDB input

Website : http://qutemol.sourceforge.net/

Making Molecule

I've had a few messages on my talk page asking how to make 3D images of molecules like the ones I upload.

Here's how:
- Download Accelrys DS Visualizer Pro 1.6 for Windows or Linux
- Install the program
- You can create structures in three ways.
- Either download and open an existing 3D file in a format such as .mol or .pdb.
- Or draw a structure in ChemDraw (or equivalent), then copy and paste it to
DS Visualizer, which will make it 3D for you.
- Or, finally, in DS Visualizer, go View > Toolbars > Sketching and some pencil-like icons
will appear. Use these to make add atoms, chains and rings of carbon atoms. Use the periodic table button, or right-click, to get a list of elements to which you can change any of these carbons.
- Orient the molecule in the way you'd like it to appear in your final image
- Choose a style in which to render your molecule: CPK (van der Waals radii), ball and stick, stick, polyhedra or wire
- Check what you see in front of you is how you want the completed image to look
- Select File > Save As and choose a filename
- Set the file type as Image Files (*.png, *.jpg, *.jpeg, *.bmp)
- Select an appropriately large image size - I use 1100px height
- Save the image
- Edit the image in, for example, Photoshop
- Resize the image to something sensible for Wikipedia, like 1000px width
this is better than saving the image to 1000px width from DS Visualizer because it makes for a smoother, antialiased image
- Add a border of 50px to top, bottom, left and right (i.e. 100px extra height and 100px extra width)
- Save as a high-quality PNG-24 and upload to the Commons