Collections:
"babel -i sdf -o svg" - Custom Atom Positions
How to create a molecule structure with custom atom positions?
✍: FYIcenter.com
You can create a molecule structure with custom atom positions using "obabel -i sdf -o svg" command as shown below.
1. Create a SDF file for your molecule structure. Take the L-Alanin-2D.sdf file used in other tutorials as an example.
2. Edit the SDF file by changing the coordinates of the 3rd and 5th atoms.
L-Alanin - Stretched FYICenter.com 2D Stereoinformation: Stereo Code 6 5 0 0 1 0 0 0 0 0999 V2000 3.6373 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 4 2 0 0 0 0 6 4 1 0 0 0 0 M END
3. Generate the SVG diagram with "obabel -i sdf -o svg" command.
fyicenter$ obabel L-Alanin-2D.sdf -O output.svg -xd
4. View output.svg, you will see a molecule diagram with 2 atoms stretched out.
⇒ "babel ... -o svg" - Two "svg" Tag Levels
⇐ "babel ... -o svg -xC" - Hide Terminal C in SVG
2021-12-01, 1382🔥, 0💬
Popular Posts:
Molecule Summary: ID: FYI-1000196 SMILES: O=C(N(C(C(OC(=O)CCCCC(=O )OC)([H])[H])([H])[H])[H ])C2=C([N]...
Molecule Summary: ID: FYI-1000211 SMILES: COC1=C(Cl)C=C(Cl)C(NC2=C (C=NC3=CC(OCCCN4CCN(C)CC 4)=C(OC)C=...
Molecule Summary: ID: FYI-1001075 SMILES: C1=CC(=CC=C1C#N)C(C2=CC= C(C=C2)C#N)N3C=NC=N3Received at F...
Molecule Summary: ID: FYI-1000203 SMILES: CCCCCCCCCCO.CCCCCCCCO.CC CCCCO.C1=CC=C(C(=C1)C(=O )O)C(=O)O...
Molecule Summary: ID: FYI-1000199 SMILES: N[C@H]1CCN(Cc2ccn3ncncc2 3)C[C@H]1OReceived at FYIcenter.c...