论文标题
糖脂：无机分子和有机分子的分子图结构，修饰和构象生成
Molassembler: Molecular graph construction, modification and conformer generation for inorganic and organic molecules
论文作者
论文摘要
我们介绍用于构建有机和无机分子的基于图的分子软件。 Molassembler提供了算法，用于构建根据周期表中的任何元素构建的分子的构建。特别是，可以考虑多核过渡金属复合物和簇。结构信息被编码为图。立体构造可以从笛卡尔坐标解释为一组可扩展的多面体形状集的抽象索引。通过排名算法来区分取代基。图形和立体中心表示可以自由修改，并且在可能的排名变化中可能会在可能的情况下传播手性状态。构象体由四个空间维度几何形状具有完整的立体异构体控制，并具有改进误差函数，包括二面术语。分子可以通过扩展图同构可比性，它们的表示形式可构成规范。糖食用C ++编写，并提供Python结合。
We present the graph-based molecule software Molassembler for building organic and inorganic molecules. Molassembler provides algorithms for the construction of molecules built from any set of elements from the periodic table. In particular, poly-nuclear transition metal complexes and clusters can be considered. Structural information is encoded as a graph. Stereocenter configurations are interpretable from Cartesian coordinates into an abstract index of permutation for an extensible set of polyhedral shapes. Substituents are distinguished through a ranking algorithm. Graph and stereocenter representations are freely modifiable and chiral state is propagated where possible through incurred ranking changes. Conformers are generated with full stereoisomer control by four spatial dimension Distance Geometry with a refinement error function including dihedral terms. Molecules are comparable by an extended graph isomorphism and their representation is canonicalizeable. Molassembler is written in C++ and provides Python bindings.
