This module helps to process the files of molecular modelling
This function finds the lines which contains any of the given regular expressions and replace some parts.
| parameters | explanation |
|---|---|
| infile | the input file or filename |
| outfile | the output file or filename |
| reg_exp | a list of regular expressions. Lines which match any regular expressions will be kept. |
| replace_dict | a dict of regular expressions and the replacement |
This function finds the lines in pdb which meets the need
| parameters | explanation |
|---|---|
| infile | the input file or filename |
| outfile | the output file or filename |
| head | a list of heads which will be included |
| hetero_residues | a list of hetero residue names which will be included |
| chains | a list of the code for the chains you need. None for all (default). |
| rename_ions | a dict to rename the ions |