{"id":17255208,"url":"https://github.com/unixjunkie/interlig","last_synced_at":"2025-03-26T08:16:02.093Z","repository":{"id":144782407,"uuid":"182182767","full_name":"UnixJunkie/interlig","owner":"UnixJunkie","description":"mirror of https://bitbucket.org/clami66/interlig","archived":false,"fork":false,"pushed_at":"2019-04-19T01:43:39.000Z","size":1018,"stargazers_count":2,"open_issues_count":0,"forks_count":1,"subscribers_count":1,"default_branch":"master","last_synced_at":"2025-01-31T09:31:30.500Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":"http://wallnerlab.org/interlig","language":"C++","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"other","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/UnixJunkie.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2019-04-19T01:43:22.000Z","updated_at":"2022-07-15T18:26:47.000Z","dependencies_parsed_at":null,"dependency_job_id":"45e284d3-01c6-46c0-b580-1126e38ad343","html_url":"https://github.com/UnixJunkie/interlig","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%2Finterlig","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/UnixJunkie%2Finterlig/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/UnixJunkie%2Finterlig/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/UnixJunkie%2Finterlig/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/UnixJunkie","download_url":"https://codeload.github.com/UnixJunkie/interlig/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":245615010,"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":"2024-10-15T07:10:57.228Z","updated_at":"2025-03-26T08:16:02.074Z","avatar_url":"https://github.com/UnixJunkie.png","language":"C++","funding_links":[],"categories":[],"sub_categories":[],"readme":"# README #\n\nInterLig is a software for the sequence-order alignment and Virtual Screening of small molecules.\n\n\n## Installation ##\n\nTo compile InterLig just clone this repo and run the command:\n\n```\nmake\n```\n\nA binary named InterLig will be generated in the cloned folder.\n\n## Usage ##\nTo run the binary in the folder where it is installed:\n\n    ./InterLig -mol2 target.mol2 database.mol2 \u003coptions\u003e\n\n    ### Main options: ###\n    \n    -mol2  : Compare a mol2 file with a mol2 database (multiple molecules in the database)\n             (./InterLig -mol2 target.mol2 database.mol2)\n\n    ### Other options: ###\n    \n    -d0           : d0 parameter in the Levitt-Gerstein score (default: 0.5)\n    -dW           : weight of sequence similarity (e.g. BLOSUM62) in the optimization procedure (default: 0.5)\n    -eps          : weight of structural similarity in the optimization procedure (default: 0.5)\n    -nullP        : percentage of ignored atoms in the smaller molecule (default: 0)\n    -v            : verbose output\n    -anneal \u003cint\u003e : number of annealing rounds (default: 1)\n    -seed \u003cint\u003e   : seed for the stochastic process (random number generation)\n    -ch \u003cint\u003e     : Markov chain length multiplier (default: 10)\n    -matrix \u003cpath\u003e: optional path to the atom similarity matrix (e.g. MOL2)\n    -super \u003cpath\u003e : calculate optimal superposition between two aligned molecules\n                    (outputs to \u003cpath\u003e)\n    -h            : print this help\n\n## Usage examples ##\n\nIf we want to run on mol2 files with d0 = 0.4 and eps = 0.75:\n\n```\n./InterLig -mol2 examples/target.mol2 examples/database.mol2 -d0 0.4 -eps 0.75\n```\n\nThe database file here is *always* the second file following the mol2 flag.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Funixjunkie%2Finterlig","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Funixjunkie%2Finterlig","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Funixjunkie%2Finterlig/lists"}