october: Add adapter to bind functionality of `main` and `master` branches

[maximskorik]

This PR adds functionality to connect main branch to the master. See #65 for more details.

• Module_RTclust column is constructed by concatenating respective columns
• MatchCategory, theoretical.mz, MonoisotopicMass, and compound's Name are obtained after rcx-simple annotation table and joined with the output of isotope matching step
• Formula_ID is created from compound column of rcx-simple annotation table and is unique for each distinct molecular formula
• Due to the unknown origin of ISgroup values, the values are replaced by "-". The column is not removed to preserve original column ordering
• MatchCategory values are the same as in the original tool
• theoretical.mz and MonoisotopicMass values of annotated isotopes in the original tool are "-". In this version these values are NA, otherwise the column has to be converted to string data type, which doesn't seem like a good practice.
• Adduct column is identical to that in the original tool

• Formula values of annotated isotopes do not contain _[+/- num] like they do in the original tool. I suspect this is not used anywhere. The mass number difference is present in Adduct column and changing Formula of isotopes would require computing the mass difference induced by adducts.

  Possible issues: in rcx version of the simple annotation there may be several annotations of compounds with the same chemical formula – our version respects isomers. Because of this there will be compounds with the same Formula, but different chemical_ID passed to chemical score computation.

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Example data

Note: there may be some weird rounding in the tables below. This was likely caused by the fact that I had to export data from R to csv to markdown. Inputs: isotopes table		peak	mz	rt	mean_intensity	module	rt_cluster	mass_defect	mass_number_difference	compound	adduct	molecular_formula
1	242	284.128	379.4	2.15413E8	10	1	128	0.0	12936.0	M+H	C17H17NO3
2	243	288.121	379.2	1.46699E7	10	1	12145	4.0	12936.0	M+H	C17H17NO3

supplementary data extracted from simple annotation table		mz	rt	Name	multiple_match	expected_mass	monoisotopic_mass
1	284.128	379.4	N-Phenylacetylphenylalanine	false	284.12812	283.120843415

Output:		Module_RTclust	mz	time	MatchCategory	theoretical.mz	chemical_ID	Name	Formula	MonoisotopicMass	Adduct	ISgroup	time.y	mean_int_vec	MD
1	10_1	284.128	379.4	Unique	284.12812	Formula_12936	N-Phenylacetylphenylalanine	C17H17NO3	283.120843415	M+H	-	379.4	2.15413E8	0.128
2	10_1	288.121	379.2	-		Formula_12936	N-Phenylacetylphenylalanine	C17H17NO3		M+H_[+4]	-	379.2	1.46699E7	0.12145

Closes #65.

[maximskorik]

@hechth, @xtrojak, if you feel like there's a place for improvements/adjustments you can take it from here. Otherwise, I will be able to react to your suggestions and continue work on the adapter tomorrow afternoon.

[hechth]

Thanks, I will have a look today in the afternoon!