Version-6.py: Difference between revisions

Revision as of 13:25, 10 February 2017

This Script Generates Glycerol Decomposition Network and Complete Intermediates

How to use it : python version-6.py

The 1st File Generated: species_list.txt :

Lables, Structures, Formula, Number_H, Number_O

The 2nd File Generated: reaction_list.txt:

Lables(IS), Structures(IS), Lables(FS1), Structures(FS1), Lables(FS2), Structures(FS2), Bond_Type, Formula(IS), Formula(FS)

The 3rd File Generated: label_dic.txt, c1c2c3.txt (By hand)

The 4th File Generated: reaction_energy.txt

The 5th File Generated: selected_reactions.txt

The 6th File Generated: filtered_reactions.txt

Revision as of 13:24, 10 February 2017 edit QiangLi (talk \| contribs) 109 edits No edit summary ← Older edit		Revision as of 13:25, 10 February 2017 edit undo QiangLi (talk \| contribs) 109 edits No edit summary Newer edit →
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	The 2nd File Generated: reaction_list.txt:		The 2nd File Generated: reaction_list.txt:

	''Lables(IS), Structures(IS), Lables(FS1), Structures(FS1), Lables(FS2), Structures(FS2), Bond_Type, Formula(IS), Formula(FS) ''		''Lables(IS), Structures(IS), Lables(FS1), Structures(FS1), Lables(FS2), Structures(FS2), Bond_Type, Formula(IS), Formula(FS) ''