[MacPorts] #21507: pdb2pqr-1.4.0-1
#21507: pdb2pqr-1.4.0-1 --------------------------------------+------------------------------------- Reporter: howarth@… | Owner: macports-tickets@… Type: submission | Status: new Priority: Normal | Milestone: Component: ports | Version: 1.8.0 Keywords: science | Port: pdb2pqr --------------------------------------+------------------------------------- PDB2PQR is a Python software package that automates many of the [[BR]] common tasks of preparing structures for continuum electrostatics [[BR]] calculations, providing a platform-independent utility for converting [[BR]] protein files in PDB format to PQR format. This package is used to prepare [[BR]] pqr files from pdb files for generating electrostatic surfaces with APBS from [[BR]] within pymol's APBS Tools plugin.[[BR]] -- Ticket URL: <http://trac.macports.org/ticket/21507> MacPorts <http://www.macports.org/> Ports system for Mac OS
#21507: pdb2pqr-1.4.0-1 --------------------------------------+------------------------------------- Reporter: howarth@… | Owner: macports-tickets@… Type: submission | Status: new Priority: Normal | Milestone: Component: ports | Version: 1.8.0 Keywords: science | Port: pdb2pqr --------------------------------------+------------------------------------- Changes (by jann@…): * cc: jann@… (added) Comment: 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. -- Ticket URL: <http://trac.macports.org/ticket/21507#comment:1> MacPorts <http://www.macports.org/> Ports system for Mac OS
#21507: pdb2pqr-1.4.0-1 --------------------------------------+------------------------------------- Reporter: howarth@… | Owner: macports-tickets@… Type: submission | Status: new Priority: Normal | Milestone: Component: ports | Version: 1.8.0 Keywords: science | Port: pdb2pqr --------------------------------------+------------------------------------- Comment(by howarth@…): Note I have replaced the system calls with tcl when[[BR]] available. This program can be tested with... pdb2pqr --ff=CHARMM --with-ph=6.8 /opt/local/share/pdb2pqr/examples/1a1p/1a1p.pdb 1a1p.pqr -- Ticket URL: <http://trac.macports.org/ticket/21507#comment:2> MacPorts <http://www.macports.org/> Ports system for Mac OS
#21507: pdb2pqr-1.4.0-1 ---------------------------------------+------------------------------------ Reporter: howarth@… | Owner: macports-tickets@… Type: submission | Status: closed Priority: Normal | Milestone: Component: ports | Version: Resolution: fixed | Keywords: science Port: pdb2pqr | ---------------------------------------+------------------------------------ Changes (by jmr@…): * status: new => closed * version: 1.8.0 => * resolution: => fixed Comment: r60018 -- Ticket URL: <http://trac.macports.org/ticket/21507#comment:3> MacPorts <http://www.macports.org/> Ports system for Mac OS
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