Skip to content

Commit c8a2f4c

Browse files
authored
Update Dockerfile to change openbabel installation
Replaced openbabel installation method and adjusted dependencies.
1 parent f5603ce commit c8a2f4c

1 file changed

Lines changed: 2 additions & 1 deletion

File tree

docker/Dockerfile

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -11,7 +11,8 @@ WORKDIR $HOME
1111

1212
# Install workshop deps
1313
RUN mamba install oddt::oddt -y
14-
RUN mamba install termcolor numpy=2.3.5 matplotlib seaborn pandas openbabel vina
14+
RUN pip install openbabel-wheel
15+
RUN mamba install termcolor numpy=2.3.5 matplotlib seaborn pandas vina
1516

1617
# Get workshop files and move them to jovyan directory.
1718
COPY --chown=1000:100 . .

0 commit comments

Comments
 (0)