Dear Ben,
I'm trying to run this script.
import time from modeller import * from modeller.automodel import * from modeller.scripts import complete_pdb
#log.level(output=1, notes=1, warnings=1, errors=1, memory=0) log.verbose() env = environ() env.io.atom_files_directory = ['../atom_files']
aln = alignment(env) aln.append(file='5fd1_1fdx_sequence.fasta', align_codes=('5fd1', '1fdx'), alignment_format='FASTA')
#aln.append(file='alignment.ali', align_codes=('5fd1', '1fdx'))
aln.align()
aln.write(file='5fd1_1fdx_output.fasta', alignment_format='FASTA') #aln.write(file='alignment_output.ali') #aln.check()
a = automodel(env, alnfile = '5fd1_1fdx_output.fasta', # alignment filename knowns = '5fd1', # codes of the templates sequence = '1fdx') # code of the target a.starting_model= 10 # index of the first model a.ending_model = 10 # index of the last model
a.very_fast() # prepare for extremely fast optimization start_time = time.time() a.make() print("duration for model building is: ", time.time()-start_time)baci
basically I'm taking as input from 5fd1_1fdx_sequence.fasta file (please find attached) two input protein sequences in FASTA format, and then aligning them with the aln.align() function and writing the output in 5fd1_1fdx_output.fasta then eventually use it to build a model using the automodel function. whenever I call the model.make() function I'm getting this error.
Traceback (most recent call last):
File "/home/mossig/anaconda/scripts/modeller/automodel/align_fasta.py", line 43, in <module>
a.make()
File "/usr/lib/modeller9.14/modlib/modeller/automodel/automodel.py", line 110, in make
self.homcsr(exit_stage)
File "/usr/lib/modeller9.14/modlib/modeller/automodel/automodel.py", line 475, in homcsr
aln = self.read_alignment()
File "/usr/lib/modeller9.14/modlib/modeller/automodel/automodel.py", line 465, in read_alignment
aln.append(file=self.alnfile, align_codes=codes)
File "/usr/lib/modeller9.14/modlib/modeller/alignment.py", line 79, in append
allow_alternates)
_modeller.ModellerError: read_al_373E> Protein specified in ALIGN_CODES(i) was not found in the alignment file; ALIGN_CODES( 1) = 5fd1
Can't I build a model from a pairwise fasta alignment? Thank you.
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Attachment:
2CCY_1BBH_output.ali
Description: 2CCY_1BBH_output.ali