|
3 | 3 | Writes a .docx report of a hydrogen bond propensity calculation |
4 | 4 |
|
5 | 5 | ---- |
6 | | -[Summary] |
| 6 | +Inlucded in the report: |
| 7 | +- Hydrogen bond propensity chart. |
| 8 | +- Table of Predicted intermolecular hydrogen bond propensities. |
| 9 | +- Table of Hydrogen bond coordination likelihood. |
| 10 | +- Table of Hydrogen Bond Donor/Acceptor Definitions |
| 11 | +- Functional Group Definitions for CSD Substructure Searches |
| 12 | + - Search Results |
| 13 | + - Number of hits selected per functional group |
| 14 | + - Hydrogen Bond Analysis of Training Dataset |
| 15 | + - Hydrogen bond donor and acceptor outcomes |
7 | 16 |
|
8 | 17 | ## Example |
9 | 18 |
|
10 | | -\#TODO [Output from script] |
| 19 | +<img src="assets/HXACAN_Report_Screenshot_1.png" width="250px"> |
| 20 | +<img src="assets/HXACAN_Report_Screenshot_2.png" width="250px"> |
| 21 | + |
| 22 | +<img src="assets/HXACAN_Report_Screenshot_3.png" width="250px"> |
| 23 | +<img src="assets/HXACAN_Report_Screenshot_4.png" width="250px"> |
11 | 24 |
|
12 | 25 | ## Requirements |
13 | 26 |
|
14 | | -```matplotlib, docxtpl``` |
| 27 | +- ```matplotlib, docxtpl``` |
15 | 28 |
|
16 | 29 | - hydrogen_bond_propensity_report.docx |
17 | 30 | ## Licensing Requirements |
18 | | -\#TODO [LIST] |
| 31 | +- CSD-Core |
19 | 32 |
|
20 | 33 | ## Instructions on running |
21 | 34 |
|
22 | 35 | Using mol2 file |
| 36 | + |
23 | 37 | ```cmd |
24 | | -activate ccdc |
| 38 | +"C:\Program Files\CCDC\Python_API_2022\miniconda\Scripts\activate.bat" |
25 | 39 | python hydrogen_bond_propensity_report.py structure.mol2 |
26 | 40 | ``` |
27 | 41 |
|
28 | 42 | Options: |
29 | | - |
30 | | -- \- d | --directory - sets the working directory |
31 | | -- \- n | --noopen - Do not automatically open the generated output file. |
32 | | - |
| 43 | +``` |
| 44 | +- d | --directory - sets the working directory |
| 45 | +- n | --noopen - Do not automatically open the generated output file. |
| 46 | +``` |
33 | 47 | ## Author |
34 | 48 |
|
35 | 49 | _Andrew Maloney_ - CCDC (2017) |
|
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