![]() C++ sources and precompiled executables for LINUX/UNIX, Mac OS and Windows, as well as tutorials are available on. Apart from the predefined mapping of these types onto Sybyl types, the user is able to assign own mappings by providing modified template files, thus allowing for tailor-made atom type sets.įconv is free software available under GNU General Public License. The atom type classification is based on a consistent assignment of internal atom types, which are by far more differentiated compared with e.g. error correction of formats such as PDB(QT), MOL2, SDF, DLG and CIF extracting ligands from PDB as MOL2 automatic or ligand-based cavity detection rmsd calculation and clustering substructure searches alignment and structural superposition building of crystal packings adding hydrogens calculation of various properties like the number of rotatable bonds molecular weights or vdW volumes. Typical tasks are as follows: conversion and. It has become a very robust and comprehensive tool involved in a broad range of computational workflows that are currently applied in our drug design environment. Up to now, it has been developed and extensively tested for 3 years. Fconv is a program intended for parsing and manipulating multiple aspects and properties of molecular data. ![]()
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