基于区块链的毕业设计ethylene-glycol_reaction – 乙二醇缩合反应

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ethylene-glycol_reaction

乙二醇作为反应物的反应总共有90634个,基于gibbs可反应的有19795个,基于homo_lumo可反映的有79215个

乙二醇作为产物的反应总共有3个,基于gibbs可反应的有1个,基于homo_lumo可反映的有3个

Main steps:1->2->5->6->7->8

1.generate_reaction_gibbs.py (qm9 –> Reactant_reactions_gibbs.txt / out_reactions_gibbs.txt)

2.generate_reaction_homolumo.py (qm9 –> Reactant_reactions_homolumo.txt / out_reactions_homolumo.txt)

3.read_reac_g.py (Reactant_reactions_gibbs.txt –> Reactant_reactions_g_yes.txt and Reactant_reactions_g_no.txt)

4.read_reac_hl.py (Reactant_reactions_homolumo.txt –> Reactant_reactions_hl_yes.txt and Reactant_reactions_hl_no.txt)

5.Reactant_read_rec_all.py (Reactant_reactions_gibbs.txt and Reactant_reactions_homolumo.txt –> Reactant_reactions_all.txt)

6.out_read_rec_all.py (out_reactions_gibbs.txt and out_reactions_homolumo.txt –> out_reactions_all.txt)

7.draw.py (Reactant_reactions_all.txt and qm9.csv –> picture, out_reactions_all.txt and qm9.csv –> picture_out)

8.reac_word.py (Reactant_reactions_all.txt and picture –> Reactant_reactions.doc, out_reactions_all.txt and picture_out –> out_reactions.docx )


ethylene-glycol_reaction

乙二醇作为反应物的反应总共有90634个,基于gibbs可反应的有19795个,基于homo_lumo可反映的有79215个

乙二醇作为产物的反应总共有3个,基于gibbs可反应的有1个,基于homo_lumo可反映的有3个

Main steps:1->2->5->6->7->8

1.generate_reaction_gibbs.py (qm9 –> Reactant_reactions_gibbs.txt / out_reactions_gibbs.txt)

2.generate_reaction_homolumo.py (qm9 –> Reactant_reactions_homolumo.txt / out_reactions_homolumo.txt)

3.read_reac_g.py (Reactant_reactions_gibbs.txt –> Reactant_reactions_g_yes.txt and Reactant_reactions_g_no.txt)

4.read_reac_hl.py (Reactant_reactions_homolumo.txt –> Reactant_reactions_hl_yes.txt and Reactant_reactions_hl_no.txt)

5.Reactant_read_rec_all.py (Reactant_reactions_gibbs.txt and Reactant_reactions_homolumo.txt –> Reactant_reactions_all.txt)

6.out_read_rec_all.py (out_reactions_gibbs.txt and out_reactions_homolumo.txt –> out_reactions_all.txt)

7.draw.py (Reactant_reactions_all.txt and qm9.csv –> picture, out_reactions_all.txt and qm9.csv –> picture_out)

8.reac_word.py (Reactant_reactions_all.txt and picture –> Reactant_reactions.doc, out_reactions_all.txt and picture_out –> out_reactions.docx )

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