[Rdkit-discuss] Matching atom to substructure query atom

Hi all, I want to find out whether an atom in a molecule matches to an atom in a defined substructure. Let's assume the following: >>>m = Chem.MolFromSmiles('CS(=O)(=O)N') >>>sub = Chem.MolFromSmarts('[C]S(=O)(=O)[ND1]') >>>m.GetSubstructMatches(sub) ((0, 1, 2, 3, 4),) How can I do the

Re: [Rdkit-discuss] Problems building RDKit + JavaWrappers

Have a look in 'Code/JavaWrappers/gmwrapper/' not 'build/Code/JavaWrappers/gmwrapper/' ? Tim On 22/04/2020 10:36, Thomas Eckert wrote: Hi folks, Trying to build RDKit + JavaWrappers from scratch but, in the end, the JAR files are missing. Working on a freshly installed Ubuntu 19.10 and

[Rdkit-discuss] Problems building RDKit + JavaWrappers

Hi folks, Trying to build RDKit + JavaWrappers from scratch but, in the end, the JAR files are missing. Working on a freshly installed Ubuntu 19.10 and followed the steps described at [1]. All dependencies installed via Ubuntu's apt, no manually installed libs. Cloned the RDKit sources to