JSME Molecule Online Editor

Q

How to create and edit a molecule structure with JSME molecule editor?

To help you to create and edit a molecule structure, FYIcenter.com provides this JSME Molecule Online Editor tool. All you need to do is to click a menu icon and draw a molecule by adding one part at a time. When you are done, you can click the "Update" button. Molecule properties and structures will be presented in the result area.

✍: FYIcenter.com

A

Molecule properties and structures prepared by FYIcenter.com:

Molecule ID: FYI-1002017 Edit

Molecule Names: BENZENE;

Molecule Structure InChIKey: UHOVQNZJYSORNB-UHFFFAOYSA-N

Molecule Structure SMILES String: c1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1002017
FYIcenter.com

  6  6  0  0  0  0  0  0  0  0999 V2000
   -0.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002017-3D
FYIcenter.com

 12 12  0     0  0  0  0  0  0999 V2000
   -1.2131   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    0.7064    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    1.3948   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -1.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    1.2564    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -2.4809   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    2.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -1.2563    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577    1.2245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
$$$$

Third party libraries used in this tool: "JSME Molecule Editor" by Peter Ertl and Bruno Bienfait, "3Dmol.js" by University of Pittsburgh, and "Open Babel: The Open Source Chemistry Toolbox" by Open Babel Developers.

⇒ SMILES to 2D or 3D SDF/Mol Converter

⇐ Build Molecule Pattern in JSME

⇑ JSME Molecule Editor User Interface

⇑⇑ JSME Tutorials

2022-12-15, 2933👍, 0💬