5#ifndef GEMMI_RESINFO_HPP_
6#define GEMMI_RESINFO_HPP_
28 UNKNOWN=0,
AA,
AAD,
PAA,
MAA,
RNA,
DNA,
BUF,
HOH,
PYR,
KET,
ELS
65 static const char*
names =
67 "ALA\0ASX\0CYS\0ASP\0GLU\0PHE\0GLY\0HIS\0ILE\0\0 LYS\0LEU\0MET\0"
68 "ASN\0PYL\0PRO\0GLN\0ARG\0SER\0THR\0SEC\0VAL\0TRP\0UNK\0TYR\0GLX\0"
70 "DA\0 \0\0 DC\0 \0\0 \0\0 \0\0 DG\0 \0\0 DI\0 \0\0 \0\0 \0\0 \0\0 "
71 "DN\0 \0\0 \0\0 \0\0 \0\0 \0\0 DT\0 DU\0 \0\0 \0\0 \0\0 \0\0 \0\0 ";
73 const char*
ret =
nullptr;
74 if (c >=
'A' && c <=
'Z') {
const char * expand_one_letter(char c, ResidueKind kind)
kind can be AA, RNA or DNA
std::vector< std::string > expand_protein_one_letter_string(const std::string &s)
const char * expand_protein_one_letter(char c)
GEMMI_DLL std::vector< std::string > expand_one_letter_sequence(const std::string &seq, ResidueKind kind)
kind can be AA, RNA or DNA
GEMMI_DLL ResidueInfo find_tabulated_residue(const std::string &name)
bool is_nucleic_acid() const
bool is_na_linking() const
bool is_peptide_linking() const
bool is_amino_acid() const
bool is_buffer_or_water() const
std::uint8_t hydrogen_count
std::uint8_t linking_type