Avoid memory leaks and other tensorflow issues #68
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This PR addresses two sources of memory leaks apparent when repeatedly encoding many molecules in a loop, both originating from
tensorflow:tensorflownot fully cleaning up some of its internals, which appears across manytensorflowversions.tensorflowvesion2.10.The first issue is addressed by manually clearing
_py_funcs_used_in_graph, while for the second I temporarily pin the supportedtensorflowversion to<2.10, awaiting the issue to be fixed upstream. The pin also avoids backward compatibility problems that start to appear in2.14and prevent the pretrained checkpoint from being loaded (see #67).