Correct docker file + clearify fingerprint format change

Author: sverhoeven

CHANGELOG.md

@@ -11,6 +11,13 @@ Formatted as described on http://keepachangelog.com/.
 
 * Fingerprints changed format from intbitset to Roaring bitmap (#52)
 
+Fingerprint data files created with KripoDB < 3 will not work anymore.
+They must be exported to makebits with old version of KripoDB and imported in new version.
+
+### Fixed
+
+* When generating similarities of the same fingerprints force ignore upper triangle
+
 ## [2.4.0] - 2018-03-28
 
 ### Added

Dockerfile

@@ -6,8 +6,8 @@ FROM continuumio/miniconda3
 
 MAINTAINER Stefan Verhoeven <s.verhoeven@esciencecenter.nl>
 
-RUN /opt/conda/bin/conda install -y -q -c conda-forge -c rdkit rdkit pytables coverage pandas numpy scipy && \
-/opt/conda/bin/conda clean -y -s -p -t -l -i && apt-get update && apt-get install -y build-essential && rm -rf /var/lib/apt/lists/*
+RUN /opt/conda/bin/conda install -y -q -c conda-forge -c rdkit rdkit pytables coverage pandas numpy scipy gxx_linux-64 && \
+conda update conda -y -q
 
 ENV PATH /opt/conda/bin:$PATH
 
@@ -18,4 +18,3 @@ WORKDIR /app
 RUN /opt/conda/bin/python setup.py install
 
 CMD ["kripodb", "--help"]
-