Man pages for QizhiSu/mspcompiler
Compile Mass Spectral Libraries from Various Sources
| assign_ri | Assign experimental RI to compounds in the msp file |
| assign_smiles | Assign SMILES |
| change_meta | Change meta data |
| clean_ri_dat | Extract experimental RI from NIST |
| clean_user_dbu | Extract InChIKey for compounds that have experimental RI |
| combine_mol2sdf | Combine multiple mol files into a single sdf file and remove... |
| complete_gnps | Add formula to the gnps library and remove wrong SMILES |
| EI | An example 'list' read from EI mass spectral library |
| extract_ri | Extract experimental RI from NIST library |
| extract_structure | Extract SMILES from the sdf file generated by... |
| MS2_mgf | An example 'list' read from MS2 mass spectral library in mgf... |
| MS2_msp | An example 'list' read from MS2 mass spectral library in msp... |
| read_lib | Read msp/mgf mass spectral libraries |
| read_multilibs | A wrapper to read multiple msp files at a time |
| remove_ri | Remove retention index for EI libraries |
| remove_rt | Remove retention time for MS2 libraries |
| reorganize_mona | Reorganize MoNA library |
| separate_polarity | Separate positive and negative modes in MS2 library |
| write_EI_msp | Write EI library into a msp file |
| write_MS2_msp | Write MS2 library into a msp file |
