fix unknown smiles

[schallerdavid]

Description

Fix error for unknown smiles and other errors.

ToDo

• [x] fix error for missing smiles from PDB
• [x] fix select_altloc if no other altloc is present
• [x] add repeats for data fetching from PDB
• [x] remove residues with incomplete backbone
• [x] fix grid generation (always used complete protein before)

Status

• [x] Ready-to-go

[codecov-commenter]

Codecov Report

Merging #114 (dafd314) into master (e65ff8e) will decrease coverage by 0.12%. The diff coverage is 5.00%.