Opened 15 years ago

Closed 15 years ago

#21507 closed submission (fixed)

pdb2pqr-1.4.0-1

Reported by: howarth@… Owned by: macports-tickets@…
Priority: Normal Milestone:
Component: ports Version:
Keywords: science Cc: roederja
Port: pdb2pqr

Description

PDB2PQR is a Python software package that automates many of the

common tasks of preparing structures for continuum electrostatics
calculations, providing a platform-independent utility for converting
protein files in PDB format to PQR format. This package is used to prepare
pqr files from pdb files for generating electrostatic surfaces with APBS from
within pymol's APBS Tools plugin.

Attachments (1)

Portfile​ (2.4 KB) - added by howarth@… 15 years ago.
remove unnecessary mkdir

Download all attachments as: .zip

Change History (4)

comment:1 Changed 15 years ago by roederja

Cc: jann@… added

Some comments:

  • You do not need to list anything in depends_build that you have in depends build, it will be installed before building anyway.
  • Please use the Tcl file commands in the destroot phase instead of system calls.

Changed 15 years ago by howarth@…

Attachment: Portfile​ added

remove unnecessary mkdir

comment:2 Changed 15 years ago by howarth@…

Note I have replaced the system calls with tcl when
available. This program can be tested with...

pdb2pqr --ff=CHARMM --with-ph=6.8 /opt/local/share/pdb2pqr/examples/1a1p/1a1p.pdb 1a1p.pqr

comment:3 Changed 15 years ago by jmroot (Joshua Root)

Resolution: → fixed
Status: new → closed
Version: 1.8.0

r60018

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