David W Wright

Error during the parsing of the GRID data

1

When I import affilliation_parser I get the following error:  This looks like it is related to the parsing of an ä character in the file being read.

In `4 - Conditionals.ipynb` the first example is FizzBuzz but the text following this on ternary operators talks as if it if preceded by a simpler if / else block....

Inconsistent use of angle units (degrees vs radians) in polar axes

13

When making a polar plot the units used for input data are radians, however the axes produced for the plot are in degrees. This seems unnecessarily confusing. A short illustrative...

If I run the command: ``` shape-it -r mol1.sdf -d mol2.sdf -o mol1-ref-out.sdf -s mol1-ref-score.txt --noRef ``` The stdout suggest the option to suppress the reference in the output sdf...