KeyError: 137 testing building model on demo example

[GattiMh]

Hello!

I have been testing the tool on an M2 Mac under a new conda env with Python 3.7, rdkit and shap installed.
During the step 3 of your example demo I get this error:

python molshap.py -i ./demo/demo.csv -o ./demo/ 
MolSHAP analysis for ./demo/demo.csv
Using 166 compounds for analysis.
------------------------------------------------------------
Side-chain candidates:
Core: 3
R1: 19
R2: 10
R3: 37
R4: 25
R5: 43
------------------------------------------------------------
Side-chain ranking pairs:
R5: 683
R4: 176
R3: 172
R1: 106
R2: 35
Core: 3
------------------------------------------------------------
Core background: O=C1[C@@H](N[*:5])C([*:4])c2c([*:3])nn([*:2])c2N1[*:1]
R1 background: [H][*:1]
R2 background: CCC[*:2]
R3 background: [H][*:3]
R4 background: c1nscc1[*:4]
R5 background: [H][*:5]
------------------------------------------------------------
Model training
{'Regression': {'PCC': 0.7657683761965741, 'R2': 0.5547096104081453}}
------------------------------------------------------------
Model analysing
Traceback (most recent call last):
  File "molshap.py", line 238, in <module>
    shap_diff = dict_shap_rule[frag2idx[rule[3]]] - dict_shap_rule[frag2idx[rule[4]]]
KeyError: 137

Any particular reason why?

Many thanks!

[tiantz17]

This error is because 137 was not in dict_shap_rule. Did you modify the input? You can try it by deleting the file demo\demo_contrib.pk generated in previous runs, and re-run step 3.

[GattiMh]

Thanks for the swift reply.

Removing the file did the job!