swh:1:snp:cb8a920f576f44096ecdd2eb73ce8cbf9254a450
Tip revision: edae2b995a5b146d6cf22e4687e9a957de8ff1d0 authored by Michal Brylinski on 26 October 2018, 17:03:23 UTC
Update README.md
Update README.md
Tip revision: edae2b9
cmps.h
/*
===============================================================================
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_/ __ \| __) | |/ \ / __ |\_____ \ | \ __\/ __ \
\ ___/| \ | | | \/ /_/ |/ \| || | \ ___/
\___ >___ / |__|___| /\____ /_______ /|__||__| \___ >
\/ \/ \/ \/ \/ \/
eFindSite - ligand-binding site prediction from meta-threading
Computational Systems Biology Group
Department of Biological Sciences
Center for Computation & Technology
Louisiana State University
407 Choppin Hall, Baton Rouge, LA 70803, USA
http://www.brylinski.org
Report bugs to michal@brylinski.org
Copyright 2013 Michal Brylinski
This file is part of eFindSite.
eFindSite is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
eFindSite is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with eFindSite. If not, see <http://www.gnu.org/licenses/>.
===============================================================================
*/
#ifndef __CMPS_H_
#define __CMPS_H_
#include<fstream>
#include<iostream>
#include<string>
#include<vector>
#include<bitset>
#include<cstdlib>
#include "size.h"
using namespace std;
class Cmps {
private:
int _nc; // number of auxiliary compounds
bitset<MAXSMI> _cmps_fpt_smi[MAXCMP]; // SMILES fingerprints
bitset<MAXMAC> _cmps_fpt_mac[MAXCMP]; // MACCS fingerprints
double _cmps_mw[MAXCMP]; // molecular weight
double _cmps_logp[MAXCMP]; // logp
double _cmps_psa[MAXCMP]; // polar surface area
int _cmps_hbd[MAXCMP]; // HB donors
int _cmps_hba[MAXCMP]; // HB acceptors
public:
Cmps( int );
Cmps( void );
~Cmps();
bool loadCompounds( std::string );
int getCmpsTotal( void );
void getSMILES( int, bitset<MAXSMI> & );
void getMACCS( int, bitset<MAXMAC> & );
double getMW( int );
double getLOGP( int );
double getPSA( int );
int getHBD( int );
int getHBA( int );
};
#endif