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/*!40101 SET @OLD_CHARACTER_SET_CLIENT=@@CHARACTER_SET_CLIENT */;
/*!40101 SET @OLD_CHARACTER_SET_RESULTS=@@CHARACTER_SET_RESULTS */;
/*!40101 SET @OLD_COLLATION_CONNECTION=@@COLLATION_CONNECTION */;
/*!40101 SET NAMES utf8 */;
/*!40014 SET @OLD_UNIQUE_CHECKS=@@UNIQUE_CHECKS, UNIQUE_CHECKS=0 */;
/*!40014 SET @OLD_FOREIGN_KEY_CHECKS=@@FOREIGN_KEY_CHECKS, FOREIGN_KEY_CHECKS=0 */;
/*!40101 SET @OLD_SQL_MODE=@@SQL_MODE, SQL_MODE='NO_AUTO_VALUE_ON_ZERO' */;
CREATE DATABASE IF NOT EXISTS BALL_DBINTERFACE_TEST;
USE BALL_DBINTERFACE_TEST;
--
-- Table structure for table `charge_generation`
--
DROP TABLE IF EXISTS `charge_generation`;
CREATE TABLE `charge_generation` (
`method_id` int(11) NOT NULL auto_increment,
`method` text,
`parameters` text,
PRIMARY KEY (`method_id`)
) ENGINE=MyISAM DEFAULT CHARSET=latin1;
--
-- Table structure for table `charges`
--
DROP TABLE IF EXISTS `charges`;
CREATE TABLE `charges` (
`id` int(11) NOT NULL auto_increment,
`topology_id` int(11) default NULL,
`method_id` int(11) default NULL,
`charges` blob,
PRIMARY KEY (`id`),
KEY `topology_id` (`topology_id`),
KEY `method_id` (`method_id`)
) ENGINE=MyISAM DEFAULT CHARSET=latin1;
--
-- Table structure for table `conformation_generation`
--
DROP TABLE IF EXISTS `conformation_generation`;
CREATE TABLE `conformation_generation` (
`method_id` int(11) NOT NULL auto_increment,
`method` text,
`parameters` text,
PRIMARY KEY (`method_id`)
) ENGINE=MyISAM DEFAULT CHARSET=latin1;
--
-- Table structure for table `conformations`
--
DROP TABLE IF EXISTS `conformations`;
CREATE TABLE `conformations` (
`id` int(11) NOT NULL auto_increment,
`topology_id` int(11) default NULL,
`method_id` int(11) default NULL,
`energy` float default NULL,
`coordinates` blob,
PRIMARY KEY (`id`),
KEY `topology_id` (`topology_id`),
KEY `method_id` (`method_id`)
) ENGINE=MyISAM DEFAULT CHARSET=latin1 MAX_ROWS=100000000;
--
-- Table structure for table `connection_table_atoms`
--
DROP TABLE IF EXISTS `connection_table_atoms`;
CREATE TABLE `connection_table_atoms` (
`id` int(11) NOT NULL auto_increment,
`topology_id` int(11) default NULL,
`atom_number` int(2) default NULL,
`element` char(2) default NULL,
`formal_charge` int(1) default NULL,
`name` char(8) default NULL,
PRIMARY KEY (`id`),
KEY `topology_id` (`topology_id`),
KEY `atom_number` (`atom_number`)
) ENGINE=MyISAM DEFAULT CHARSET=latin1 MAX_ROWS=4294967295;
--
-- Table structure for table `connection_table_bonds`
--
DROP TABLE IF EXISTS `connection_table_bonds`;
CREATE TABLE `connection_table_bonds` (
`id` int(11) NOT NULL auto_increment,
`topology_id` int(11) default NULL,
`bond_number` int(2) default NULL,
`atom1` int(2) default NULL,
`atom2` int(2) default NULL,
`bond_order` int(1) default NULL,
`stereo` int(1) default NULL,
PRIMARY KEY (`id`),
KEY `topology_id` (`topology_id`),
KEY `bond_number` (`bond_number`)
) ENGINE=MyISAM DEFAULT CHARSET=latin1 MAX_ROWS=4294967295;
--
-- Table structure for table `fingerprints`
--
DROP TABLE IF EXISTS `fingerprints`;
CREATE TABLE `fingerprints` (
`ID` varchar(255) NOT NULL default '',
`torsion_key` longblob NOT NULL,
`bit_maccs` blob,
`uck` varchar(32) default NULL,
`formula` varchar(40) default NULL,
`struc` longblob,
`weight` float default NULL,
`torsion_count` longblob,
`structure_id` int(11) NOT NULL default '0',
`torsion_bind` longblob,
`frowns` longblob,
`name` varchar(100) default NULL,
`filter` text,
`smiles` blob,
PRIMARY KEY (`structure_id`),
KEY `id_index` (`ID`),
KEY `comp_index` (`ID`,`formula`)
) ENGINE=MyISAM DEFAULT CHARSET=latin1 MAX_ROWS=100000000 AVG_ROW_LENGTH=2000;
--
-- Table structure for table `singular`
--
DROP TABLE IF EXISTS `singular`;
CREATE TABLE `singular` (
`ID` varchar(255) NOT NULL default '',
`torsion_key` longblob NOT NULL,
`bit_maccs` blob,
`uck` varchar(32) default NULL,
`formula` varchar(40) default NULL,
`struc` longblob,
`weight` float default NULL,
`torsion_count` longblob,
`count` int(11) NOT NULL default '0',
UNIQUE KEY `uck_index` (`uck`),
KEY `ID_index` (`ID`)
) ENGINE=MyISAM DEFAULT CHARSET=latin1;
--
-- Table structure for table `topology`
--
DROP TABLE IF EXISTS `topology`;
CREATE TABLE `topology` (
`topology_id` int(11) NOT NULL auto_increment,
`source_id` text,
`name` text,
PRIMARY KEY (`topology_id`)
) ENGINE=MyISAM DEFAULT CHARSET=latin1;
--
-- Create default entry for default conformation generation method
-- and default charge creation method.
--
INSERT INTO `conformation_generation` (method_id, method, parameters) VALUES (0, "default", "default");
INSERT INTO `charge_generation` (method_id, method, parameters) VALUES (0, "default", "default");
/*!40101 SET SQL_MODE=@OLD_SQL_MODE */;
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/*!40101 SET COLLATION_CONNECTION=@OLD_COLLATION_CONNECTION */;
|
