9 Commits

Author	SHA1	Message	Date
Eisuke Kawashima	75f03412ef	Modernize deprecated header inclusion (#3137)	2020-05-04 10:40:57 +02:00
Ric	66a38d3751	Address build warnings (#3082) ... * do not throw in desctructor * remove unused var; reserve * provide operator= for DiscreteValueVect * provide operator= for SparseIntVect * remove unknown 'omp' #pragmas; refactor loop * remove unused var * remove unused variables * give EmbeddedAtom a default constructor & early exit on self assignç * handle unused vars/args * catch exception by ref * address unused args * fix signed type comparison; refactor extra checks * remove unused variable * suppress switch fallthtough warning * handle signed type comparison * handle signed type comparison * potentially uninitialized vars * fix abs() of bool * unused vars in catch statements * remove unused variables * python::list returns will be copied * give ValidationMethod constructor & virtual destructor * remove extra semicolon	2020-04-17 14:40:15 +02:00
Daniel Probst	1d657477a8	Fixed final requests from PR	2020-03-19 23:40:10 +01:00
Daniel Probst	b56bfab46b	Implemented changes based on PR change requests	2020-03-19 21:05:30 +01:00
Daniel Probst	6f4b904a2c	Bugfix	2020-03-03 22:12:04 +01:00
Daniel Probst	02482b8379	Implemented changes per PR comments	2020-03-03 13:39:16 +01:00
Daniel Probst	80f0d93c12	Fixed error in unique_ptrs and replaced another leaking molecule not spotted in the review	2019-09-20 11:02:05 +02:00
Daniel Probst	e30e3318b6	Fixed leaking molecule (when creating submol in CreateShingling). Replaced pointers / delete with unqiue_ptrs. Fixed typo in comments.	2019-09-20 10:32:22 +02:00
Daniel Probst	57ff7849d2	Added MHFP fingerprint implementation	2019-09-12 15:09:51 +02:00