Dear all,
I installed the latest Vina version on my conputer and as everyone knows, it does not have the log file generation argument. so we have to do it manually. Previously, Dr. Muniba of Bioinformatics review website was helpful in providing scripts to sort the log files.
Now the only option is the output pdbqt file. The script provided by Dr. Trott, gives errors and people have reported previously. But the issue is not resolved. The syntax error is in the line with "print" keyword as python recognises "print()" syntax.
So i changed theses line and now no error is generated but there is now output file to see any result.
Can someone help me with the matter as have a small library of 1000 compounds but without sorting them, i am stuck.
Thank you everyone in advance.
Best regards
Ayesha
Try this Script, here are the corrections to fix the issues:
One more thing, to add
verify that there are .pdbqt files present in the current directory and subdirectories.
In Python, the `sort()` method and the `print()` function are commonly used.
1. `sort()` method:
The `sort()` method is used to sort the elements of a list in ascending or descending order. It modifies the original list in place.
Syntax:
```python
list_name.sort(reverse = False) # Ascending order
list_name.sort(reverse = True) # Descending order
```
Example:
```python
my_list = [3, 1, 4, 1, 5, 9, 2, 6, 5]
my_list.sort()
print(my_list) # Output: [1, 1, 2, 3, 4, 5, 5, 6, 9]
```
2. `print()` function:
The `print()` function is used to display text or variables on the console.
Syntax:
```python
print(object(s), sep=separator, end=end, file=file, flush=flush)
```
Example:
```python
my_variable = "Hello, world!"
print(my_variable) # Output: Hello, world!
```
In the example above, the `print()` function is used to display the contents of the `my_variable` variable on the console. The default separator between objects is a space character, and the default end character is a newline character.
Hope it helps!!
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