Sysadmin: Revised formatting

2022-09-26T20:43:45Z

Revised formatting

← Older revision		Revision as of 20:43, 26 September 2022
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	~~Open Babel GUI:~~		This section depends on conversion of one file type to another if needed. Usually this is done to get HOMO LUMO (Extra descriptors) from Hyperchem (another 3D software) which has file types of “.hin” Also, this is used to convert file type to smiles notation if needed. In this example we are converting “.mol” files to Smiles format notation and “.hin” format. “.hin” is for HyperChem.<br />

	This section depends on conversion of one file type to another if needed. Usually this is done to get HOMO LUMO (Extra descriptors) from Hyperchem (another 3D software) which has file types of “.hin” Also, this is used to convert file type to smiles notation if needed. In this example we are converting “.mol” files to Smiles format notation and “.hin” format. “.hin” is for HyperChem<br />
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	# Open “Open Babel GUI”		# Open “Open Babel GUI”
	# On the top left of the window that opens chose the file type that you have. For example “mol—MDL MOL format is a common file extension.”		# On the top left of the window that opens chose the file type that you have. For example “mol—MDL MOL format is a common file extension.”
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	# Press convert		# Press convert
	# The output file should be in the location with the name specified.		# The output file should be in the location with the name specified.

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Sysadmin: Imported from text file

2022-09-26T19:21:18Z

Imported from text file

New page

__TOC__

Open Babel GUI:

This section depends on conversion of one file type to another if needed. Usually this is done to get HOMO LUMO (Extra descriptors) from Hyperchem (another 3D software) which has file types of “*.hin” Also, this is used to convert file type to smiles notation if needed. In this example we are converting “*.mol” files to Smiles format notation and “*.hin” format. “*.hin” is for HyperChem 
 
 

# Open “Open Babel GUI”
# On the top left of the window that opens chose the file type that you have. For example “mol—MDL MOL format is a common file extension.”
# Once chosen you can select the way you want the data read in OpenBabel. In this example the “Use this format for all input files (ignore file extensions)” will be checked.
# Clicking on the left side “…” box you can choose the file you would like converted.
# Once the file was chosen it should be in the bar to the left of the “…” box
# Under the very top right comment of “OUTPUT FORMAT” chose what you would like converted to. In this example chose “smiles - - SMILES format”
# Check “Add Hydrogens (make explicit) in the middle column
# Check “Generate 3D coordinates” in the middle column
# Simply press convert and the data you want should be listed in the right column.
# Copy the Smiles notation and save it onto another file such as excel or notepad. This is one example of what a smiles notation looks like “OC(F)(F)[C@H](F)C(F)(F)F”
# The same step as 62 can be used to create the “*.hin” format notation. This is done by choosing “hin - - HyperChem HIN format” under OUTPUT FORMAT.
# Make sure “Output below only (no output file)” and “Display in firefox” are NOT checked. These are on the right side column or AKA output column.
# Before pressing Convert you need to specify an output file and location. A good idea is to name it exactly the same as the input fil except change the “.mol” ending file to “.hin” (THE “.hin” NEEDS TO BE INCLUDED IN THE OUTPUT FILE)
# Press convert
# The output file should be in the location with the name specified.

OpenBabelGUI - Revision history

Sysadmin: Revised formatting

Sysadmin: Imported from text file