class CompoundList(db.Model):
id = db.Column(db.Integer, primary_key=True)
name = db.Column(db.String(256), unique=True, nullable=False)
description = db.Column(db.Text)
compounds = db.relationship('Compound',
secondary=compoundlists,
back_populates="compound_lists")
class Compound(db.Model):
id = db.Column(db.Integer, primary_key=True)
standardized_name = db.Column(db.String(256),
index=True,
unique=True,
default=standardized_compound_name_default,
onupdate=standardized_compound_name_default)
name = db.Column(db.String(256), index=True, unique=True, nullable=False)
molecular_formula = db.Column(db.String(128), index=True, nullable=False)
notes = db.Column(db.Text)
external_databases = db.relationship('DbXref', back_populates="compound")
retention_times = db.relationship('RetentionTime', backref="compound")
compound_lists = db.relationship('CompoundList',
secondary=compoundlists,
back_populates="compounds")
@validates('molecular_formula')
def is_formula_valid(self, key, formula):
if formula == '' or formula is None:
raise AssertionError("Molecular formula must not be blank")
check_formula = formula
for atom in valid_atoms.keys():
check_formula = re.sub(r'{}[\d]*'.format(atom), '', check_formula)
if check_formula != '':
raise AssertionError("Invalid formula specified: '{}' not "
"recognized".format(check_formula))
return formula
@hybrid_property
def monoisotopic_mass(self):
mass = None
# print(self.molecular_formula)
mass = 0.0
for atom in valid_atoms.keys():
num_atom = 0
m = re.match(r'.*{}(\d*).*'.format(atom), self.molecular_formula)
if m:
# print("Num {} atoms: {}".format(atom, m.group(1)))
try:
num_atom = int(m.group(1))
except ValueError:
num_atom = 1
# print("weight = {} + ({} * {})".format(
# mass, valid_atoms[atom], num_atom))
mass += num_atom * valid_atoms[atom]
return mass
def m_z(self, mode):
m_z = None
if (self.monoisotopic_mass):
try:
m_z = (self.monoisotopic_mass +
((valid_atoms['H'] - valid_atoms['e']) * mode))
except (AttributeError, TypeError):
raise AssertionError("mode must be integer")
return m_z
def __repr__(self):
return '<Compound {}>'.format(self.name)
class ExternalDatabase(db.Model):
id = db.Column(db.Integer, primary_key=True)
name = db.Column(db.String(256), unique=True, nullable=False)
url = db.Column(db.String(256))
compound_url = db.Column(db.String(256))
compounds = db.relationship('DbXref', back_populates="external_database")
def __repr__(self):
return '<ExternalDatabase {}>'.format(self.name)
class RetentionTime(db.Model):
id = db.Column(db.Integer, primary_key=True)
compound_id = db.Column(db.Integer,
db.ForeignKey('compound.id'),
nullable=False)
standard_run_id = db.Column(db.Integer, db.ForeignKey('standard_run.id'))
retention_time = db.Column(db.Float)
def __repr__(self):
return '<RetentionTime {}>'.format(self.retention_time)
class DbXref(db.Model):
__tablename__ = 'dbxref'
# id = db.Column(db.Integer, primary_key=True)
compound_id = db.Column(db.Integer,
db.ForeignKey('compound.id'),
primary_key=True)
external_database_id = db.Column(db.Integer,
db.ForeignKey('external_database.id'),
primary_key=True)
external_compound_id = db.Column(db.String(128))
compound = db.relationship("Compound", back_populates="external_databases")
external_database = db.relationship("ExternalDatabase",
back_populates="compounds")
def __repr__(self):
return '<DbXref {}>'.format(self.id)
class ChromatographyMethod(db.Model):
id = db.Column(db.Integer, primary_key=True)
name = db.Column(db.String(128), unique=True, nullable=False)
description = db.Column(db.Text)
standard_runs = db.relationship('StandardRun',
backref='chromatography_method')
def retention_time_means(self,
standard_run_ids=None,
compound_list_id=None):
'''
Return list of compounds and retention time means for specified runs
'''
subq = (db.session.query(RetentionTime).join(StandardRun).filter(
StandardRun.chromatography_method_id == self.id))
if standard_run_ids:
subq = subq.filter(StandardRun.id.in_(standard_run_ids))
subq = subq.subquery()
query = (db.session.query(
Compound, label('mean_rt', func.avg(
subq.c.retention_time))).outerjoin(subq).group_by(Compound.id))
if compound_list_id:
query = query.join(CompoundList, Compound.compound_lists)\
.filter(CompoundList.id == compound_list_id)
current_app.logger.debug(query)
return query.all()
def compounds_with_retention_times(self, standard_run_ids=None):
query = db.session.query(Compound.id).\
join(RetentionTime).\
join(StandardRun).\
filter(StandardRun.chromatography_method_id == self.id).\
filter(RetentionTime.retention_time.isnot(None))
if standard_run_ids:
query = query.filter(StandardRun.id.in_(standard_run_ids))
return query
def unique_compounds_with_retention_times(self, standard_run_ids=None):
query = self.compounds_with_retention_times(standard_run_ids)
query = query.distinct(Compound.id)
current_app.logger.debug(query)
return query
def __repr__(self):
return '<ChromatographyMethod {}>'.format(self.name)
class StandardRun(db.Model):
id = db.Column(db.Integer, primary_key=True)
notes = db.Column(db.Text)
date = db.Column(db.DateTime, index=True, nullable=False)
operator = db.Column(db.String(256), index=True, nullable=False)
mzxml_file = db.Column(db.String(256), index=True)
chromatography_method_id = db.Column(
db.Integer, db.ForeignKey('chromatography_method.id'))
retention_times = db.relationship('RetentionTime', backref='standard_run')
def __repr__(self):
return '<StandardRun for {} by {} at {}>'.format(
self.chromatography_method, self.operator, self.date)
valid_atoms = {
'e': 0.00054857990943,
'C': 12.00000000,
'H': 1.00782503224,
'I': 126.904457,
'N': 14.0030740052,
'O': 15.9949146221,
'P': 30.97376151,
'S': 31.972072
}
compoundlists = db.Table(
'compoundlists',
db.Column('compound_id',
db.Integer,
db.ForeignKey('compound.id'),
primary_key=True),
db.Column('compound_list_id',
db.Integer,
db.ForeignKey('compound_list.id'),
primary_key=True))
def standardize_compound_name(name):
'''Return a standardized version of a compound name'''
return name.lower()
def standardized_compound_name_default(context):
return standardize_compound_name(context.get_current_parameters()['name'])
