CFM-ID
CFM-ID includes tools for applying Competitive Fragmentation Modeling (CFM) to spectrum prediction and metabolite identification tasks, as well as a tool for fragment generation, and another for peak annotation.[1][2]
Installed Version
CFM-ID r33 is installed on Picotte. Use the modulefile:
cfm-id/intel/2020/r33
CFM-ID requires several other packages which are automatically loaded with this modulefile.
- Open MPI
- Boost
- eigen
- maeparser
- coordgen
- RDKit
- lp_solve
- INCHI-1
- LBFGS