{"id":17255113,"url":"https://github.com/unixjunkie/fconv","last_synced_at":"2025-03-26T08:15:54.801Z","repository":{"id":144782329,"uuid":"92016452","full_name":"UnixJunkie/fconv","owner":"UnixJunkie","description":"optimal superposition of small molcules (mirror of http://pc1664.pharmazie.uni-marburg.de/drugscore/fconv_download.php)","archived":false,"fork":false,"pushed_at":"2017-05-22T06:16:48.000Z","size":327,"stargazers_count":1,"open_issues_count":0,"forks_count":1,"subscribers_count":1,"default_branch":"master","last_synced_at":"2025-01-31T09:31:06.444Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"C++","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"gpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/UnixJunkie.png","metadata":{"files":{"readme":"README.txt","changelog":"CHANGELOG.txt","contributing":null,"funding":null,"license":"LICENSE.txt","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null}},"created_at":"2017-05-22T05:56:23.000Z","updated_at":"2022-07-15T18:00:46.000Z","dependencies_parsed_at":null,"dependency_job_id":"b532b0d5-1afc-4d44-8cab-39341b4d4a3f","html_url":"https://github.com/UnixJunkie/fconv","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/UnixJunkie%2Ffconv","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/UnixJunkie%2Ffconv/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/UnixJunkie%2Ffconv/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/UnixJunkie%2Ffconv/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/UnixJunkie","download_url":"https://codeload.github.com/UnixJunkie/fconv/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":245615009,"owners_count":20644376,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":[],"created_at":"2024-10-15T07:10:43.907Z","updated_at":"2025-03-26T08:15:54.779Z","avatar_url":"https://github.com/UnixJunkie.png","language":"C++","funding_links":[],"categories":[],"sub_categories":[],"readme":"\n#============================================================================\n# fconv; format conversion, manipulation, and feature computaion\n#        of molecular data\n#\n# Copyright (C) 2007, 2008, 2009, 2010, 2011, 2012 Gerd Neudert\n#\n# fconv is free software; you can redistribute it and/or modify it under the\n# terms of the GNU General Public License as published by the Free Software\n# Foundation; either version 3 of the License, or (at your option) any later\n# version.\n#\n# This program is distributed in the hope that it will be useful, but WITHOUT\n# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or\n# FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for\n# more details.\n#\n# You should have received a copy of the GNU General Public License along\n# with this program; if not, see \u003chttp:#www.gnu.org/licenses/\u003e.\n#----------------------------------------------------------------------------\n#\n# author:      Gerd Neudert\n#              gneudert(place_at_here)web.de\n# supervisor:  Prof. Dr. Gerhard Klebe\n#              klebe(place_at_here)staff.uni-marburg.de\n# Department of Pharmaceutical Chemistry, Philipps-University of Marburg\n#\n# We acknowledge the Cambridge Crystallographic Data Centre (CCDC) for\n# the permission to use CSD-derived data for bond lengths and bond angles,\n# as found in 'ELEMENT_DATA_new_GN.cpp'.\n# \n# fconv is a program, intended for parsing and manipulating multiple aspects\n# and properties of molecular data. Typical tasks are: Conversion and error\n# correction of multiple formats such as PDB, MOL2, SDF, DLG and CIF,\n# extracting ligands from PDB as MOL2, automatic or ligand-based cavity\n# detection, rmsd calculation and clustering, substructure searches,\n# functional alignment and structural superposition, building of crystal\n# packings, adding hydrogens, calculation of various properties like the\n# number of rotatable bonds, molecular weights or vdW-volumes. The atom type\n# classification is based on a consistent assignment of internal atom types,\n# which are more differentiated compared to e.g. Sybyl atom types. Apart\n# from the predefined mapping of these types onto Sybyl types, the user is\n# able to assign own mappings by providing modified template files.\n#----------------------------------------------------------------------------\n#\n# The program is developed since 2007, but I decided to make it open source\n# just in 2010 as part of the publication. I appreciate the idea behind free\n# software, especially in the field of scientific research. Nevertheless,\n# at the moment of publication the documentation inside the code demands\n# significant improvement. Furthermore, this program is just a side product\n# of my PhD thesis. While having a robust understanding of good programming\n# practise nowadays, at the beginning of my PhD I was completely new to C++.\n# Thus, there are many parts in the code showing an ugly style and not\n# regarding preferable programming rules.\n# It's also up to you, to help on improving fconv. I would appreciate, if\n# people contact me and share their opinions and changes.\n# I am currently using gcc 4.5.x on Ubuntu.\n# The code compiles without any errors or warnings with options\n# '-pedantic -Wall -O2' on Linux, Windows and MacOS.\n# Use '-D_LINUX_OS' if compiling on a linux system.\n# \n# Gerd Neudert, Marburg 27.09.2010\n#----------------------------------------------------------------------------\n\n --\u003e  Please see INSTALL.txt for informations on how to compile fconv\n\n --\u003e  If you have downloaded precompiled binaries, there is only a single\n      executable file and you can just start using it.\n\n --\u003e  fconv should be completely self explaining (Just start it).\n       Be sure to READ the HELP carefully (fconv -h) as there is the\n       possibility to overwrite your files!\n\n --\u003e  If you encounter any problems please contact me:\n\n                'gneudert(place_at_here)web.de'\n\n      Please also supply any files you have problems with.\n      I would be also pleased for any suggestions on how to improve 'fconv'\n\n --\u003e  Check for new versions on 'www.agklebe.de'\n\n --\u003e  Next planned:\n ------------------\n   -\u003e reworking the complete commandline interface (to get more consistence\n       and less confusion)\n   -\u003e reworking the complete programming interface\n   -\u003e conversion for different contour maps (e.g. acnt, cnt, grd, map)\n\nHave fun,\n27.09.2011, Gerd Neudert\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Funixjunkie%2Ffconv","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Funixjunkie%2Ffconv","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Funixjunkie%2Ffconv/lists"}