Error in MassBankEU_export script
Hi @emma.schymanski , I tried the updated script from my end on entire MassBank-data repo. There is an error when it tried to capture NA's in InChI keys which has valid SMILES.
`for (i in 1:length(na_IK)) {
-
if (!InChIKey_test(cmpd_info$PUBCHEM_EXT_DATASOURCE_REGID[na_IK[i]])) {
-
na_IK_SMILES <- cmpd_info$PUBCHEM_EXT_DATASOURCE_SMILES[na_IK[i]]
-
new_IK <- getSuspectInChIKey(na_IK_SMILES)
-
if (InChIKey_test(new_IK)) {
-
cmpd_info$PUBCHEM_EXT_DATASOURCE_REGID[na_IK[i]] <- new_IK
-
}
-
}
- }
- }
Error in if (nchar(InChIKey) != 27) { : missing value where TRUE/FALSE needed`
` na_IK
[1] 12176 12177 12178 12179 12180 12181 12182 12183 12184 12185 12186 12187 [13] 12188 12189 12190 12191 12192 12193 12194 12195 12196 12197 12198 12199 [25] 12200 12201 12202 12203 12433
`