/* 
SQLyog v3.1
Host - localhost : Database - compound
**************************************************************
Server version 4.0.12-nt
*/

create database if not exists `compound`;

use `compound`;

/*
Table struture for atom
*/

drop table if exists `atom`;
CREATE TABLE `atom` (
  `atom_id` int(11) NOT NULL auto_increment,
  `mol_id` int(11) NOT NULL default '0',
  `sequence` int(11) NOT NULL default '0',
  `x` float default NULL,
  `y` float default NULL,
  `z` float default NULL,
  `atom_type` char(2) default NULL,
  PRIMARY KEY  (`atom_id`)
) TYPE=MyISAM;

/*
Table struture for bond
*/

drop table if exists `bond`;
CREATE TABLE `bond` (
  `bond_id` int(11) NOT NULL auto_increment,
  `mol_id` int(11) NOT NULL default '0',
  `atom_1` int(11) NOT NULL default '0',
  `atom_2` int(11) NOT NULL default '0',
  `bond_type` int(11) NOT NULL default '0',
  PRIMARY KEY  (`bond_id`)
) TYPE=MyISAM;

/*
Table struture for molecule
*/

drop table if exists `molecule`;
CREATE TABLE `molecule` (
  `mol_id` int(11) NOT NULL auto_increment,
  `num_atoms` int(11) NOT NULL default '0',
  `num_bonds` int(11) NOT NULL default '0',
  `SMILES` varchar(128) default NULL,
  `CAS` varchar(128) default NULL,
  PRIMARY KEY  (`mol_id`)
) TYPE=MyISAM;

/*
Table struture for name
*/

drop table if exists `name`;
CREATE TABLE `name` (
  `name_id` int(11) NOT NULL auto_increment,
  `mol_id` int(11) NOT NULL default '0',
  `name` varchar(128) default NULL,
  PRIMARY KEY  (`name_id`)
) TYPE=MyISAM;