from pyteomics import biolccc

myChromoConditions = biolccc.ChromoConditions()

# The column length in mm.
myChromoConditions.setColumnLength(100.0)

# The internal column diameter in mm.
myChromoConditions.setColumnDiameter(0.1)

# The average pore size in A.
myChromoConditions.setColumnPoreSize(300.0)

# The concentration of the eluting solvent (ACN for the reversed
# phase) in component A in %.
myChromoConditions.setSecondSolventConcentrationA(5.0)

# The concentration of the eluting solvent (ACN for the reversed
# phase) in component B in %.
myChromoConditions.setSecondSolventConcentrationB(80.0)

# The shape of the gradient. The example is a linear gradient
# from 0% to 90% of component B over 60 minutes.
myChromoConditions.setGradient(biolccc.Gradient(0.0, 90.0, 60.0))

# The flow rate in ml/min. 
myChromoConditions.setFlowRate(0.0005)

peptide = 'Ac-PEPTIDE-NH2'
RT = biolccc.calculateRT(peptide,
    biolccc.rpAcnFaRod,
    myChromoConditions)
print 'The retention time of', peptide, 'is', RT

4263cc84b2ade7d6ffc7d67411b8c0b82a07e13b
from pyteomics import biolccc

myChromoConditions = biolccc.ChromoConditions()

# The column length in mm.
myChromoConditions.setColumnLength(100.0)

# The internal column diameter in mm.
myChromoConditions.setColumnDiameter(0.1)

# The average pore size in A.
myChromoConditions.setColumnPoreSize(300.0)

# The concentration of the eluting solvent (ACN for the reversed
# phase) in component A in %.
myChromoConditions.setSecondSolventConcentrationA(5.0)

# The concentration of the eluting solvent (ACN for the reversed
# phase) in component B in %.
myChromoConditions.setSecondSolventConcentrationB(80.0)

# The shape of the gradient. The example is a linear gradient
# from 0% to 90% of component B over 60 minutes.
myChromoConditions.setGradient(biolccc.Gradient(0.0, 90.0, 60.0))

# The flow rate in ml/min. 
myChromoConditions.setFlowRate(0.0005)

peptide = 'Ac-PEPTIDE-NH2'
RT = biolccc.calculateRT(peptide,
    biolccc.rpAcnFaRod,
    myChromoConditions)
print 'The retention time of', peptide, 'is', RT
