Skip to content
Sections
>> Trisquel >> 软件包 >> nabia >> java >> libsignatures-java
nabia  ] [  aramo  ]
[ 源代码: libsignatures-java  ]

软件包: libsignatures-java (0.0~git20141229.14f3045+ds-2)

graph signature library for molecules

This project is a re-write of Jean-Loup Faulon's signature code for molecules, to make it toolkit independent. Signatures are ultimately canonical representations of whole molecules or atom valence environments. For example, the canonical signature for benzene might be as simple as: C(C(C(C1))C(C(C1))) where brackets denote branching and numbers indicate joining (as with SMILES).

Signatures can be used as descriptors for atom or molecule environments, much like HOSE codes. They can also be used for structure enumeration.

其他与 libsignatures-java 有关的软件包

  • 依赖
  • 推荐
  • 建议

下载 libsignatures-java

下载可用于所有硬件架构的
硬件架构 软件包大小 安装后大小 文件
all 42.2 kB67 kB [文件列表]