qizhisu / mspcompiler Goto Github PK

I have version 4.2 where I am trying to install mspcompiler, it doesn't work despite depends = >2.10. Any tips?

Hi QizhiSu,
I have had issues installing, it seems to mainly be regarding ChemineR and ChemineOB. I am new to R however, so this may not be the case.. Are there packages that must be previously installed, or libraries that need to be loaded for the installation? I am really excited to use your program, as it will make my life much easier. Thanks!!

Hello,
I really like the R package you wrote and it helps me a lot in my work. But when I try to combine SMILES and NIST LCMS MS2 library, I get the following error.

My OS is windows 10, CPU is Intel(R) Xeon(R) W-2133 CPU @ 3.60GHz 3.60 GHz with 64 GB RAM.
Could you please help find what is the matter? Thank you very much.

Hi! Thanks for developing the package. It's very useful. I am wondering why read_lib doesn't include CAS numbers? This is a common field in MSP files (including from NIST) and is very useful information to have for looking up molecules in a database like Pub Chem. It would be nice if read_lib returned this information.

Hello, I'm very grateful for the code you've provided. However, I do not have the .L extension file in the general version, not the Agilent version. In this case, is there no other method? I would appreciate your kind advice

While the mainlib and replib have a RI.dat file, custom library does not have it. However, it does have a rivalue.inu file. I don't know if this file could be use as a reference file for the RI.