Mikhail Kviatkovskii

Blocked by #602. 1. Check if current implementation of our Graph Molecular Properties Predictor allows to use not only atom and bond features, but also add some for the whole...

Is blocked by #602 and #622. **ToDo** 1. Take minimal set of featurisers (atom number and bond order) as a basis. 2. Write a simple engine that allows to add...

Prepare a short report (for about 10-20 minutes) and short presentation about key idea of message passing neural networks and their application to cheminformatics. Recommended sources: * https://www.researchgate.net/publication/335156258_Pushing_the_boundaries_of_molecular_representation_for_drug_discovery_with_graph_attention_mechanism

Prepare a short report (for about 10-20 minutes) and short presentation about key idea of message passing neural networks and their application to cheminformatics. Recommended sources: * https://petar-v.com/GAT/

Prepare a short report (for about 10-20 minutes) and short presentation about key idea of message passing neural networks and their application to cheminformatics. Sources: * https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00435-6 * JetBrains ML...

Prepare a short report (for about 10-20 minutes) and short presentation about key idea of message passing neural networks and their application to cheminformatics. You may use https://arxiv.org/pdf/1704.01212v2.pdf as a...

Implement salt checking procedure

1

**Description** We need to check if a chemical compound contains salt. Is should be a method that returns a boolean value: ```python class IndigoObject: ... def checkSalt(self) -> bool: ......

**Motivation** Currently Indigo uses a strange template class `Obj` defined in `core/indigo-core/common/base_cpp/obj.h`. It allocates memory for `T` and can create an instance of `T` there, give access to it using...

**Motivation** Currently Indigo uses own-written implementation of MultiMap instead of standard one. It does not contain any unique API that could not be replaced with standard container. Also it uses...

**Motivation** Currently Indigo uses own-written implementation of ordered associative containers and ordered sets using red-black trees. The implementation could be found in `core/indigo-core/common/base_cpp/red_black.h`. In many cases order of elements is...