1. for compile binaries: edit Makefile BASE

to find boost installed by apt-get (Linux)
and homebrew (intel, Apple Silicon);
2. for newer boost versions: replace boost/filesystem/*.hpp
by boost/filesystem.hpp in source;
3. explictly check for PEP 440 compliance of version:
include packaging as build dependency,
only return compliant version from
setup.py

build/linux/release/Makefile

@@ -1,4 +1,4 @@
-BASE=/usr/local
+BASE=/usr
 BOOST_VERSION=
 BOOST_INCLUDE = $(BASE)/include
 C_PLATFORM=-static -pthread

build/mac/release/Makefile

@@ -1,4 +1,4 @@
-BASE=/usr/local
+BASE=$(shell brew --prefix)
 BOOST_VERSION=
 BOOST_INCLUDE = $(BASE)/include
 C_PLATFORM=-pthread

build/python/pyproject.toml

@@ -1,3 +1,3 @@
 [build-system]
-requires = ["setuptools>=50.3", "wheel"]
+requires = ["setuptools>=50.3", "wheel", "packaging"]
 build-backend = "setuptools.build_meta"

build/python/setup.py

@@ -19,7 +19,7 @@
 from distutils.util import convert_path
 from distutils.sysconfig import customize_compiler
 from distutils.ccompiler import show_compilers
-
+from packaging.version import Version, InvalidVersion
 
 # Path to the directory that contains this setup.py file.
 base_dir = os.path.abspath(os.path.dirname(__file__))
@@ -53,13 +53,25 @@ def find_version():
     3. __init__.py (as failback)
 
     """
+
+    def is_compliant(version_str):
+        try:
+            # Attempt to parse the version string using packaging's Version class
+            Version(version_str)
+            return True
+        except InvalidVersion:
+            # If parsing fails, the version is not PEP 440 compliant
+            print(f"{version_str} is not PEP 440 compliant")
+            return False
+
     version_file = os.path.join(base_dir, 'vina', 'version.py')
     if os.path.isfile(version_file):
         with open(version_file) as f:
             version = f.read().strip()
 
         print('Version found: %s (from version.py)' % version)
-        return version
+        if is_compliant(version):
+            return version
 
     try:
         git_output = subprocess.check_output(['git', 'describe', '--abbrev=7', '--dirty=@mod', '--always', '--tags'])
@@ -70,7 +82,8 @@ def find_version():
         version = git_output.replace('-', '.dev', 1).replace('@', '-', 1).replace('-', '+', 1).replace('-','')
 
         print('Version found %s (from git describe)' % version)
-        return version
+        if is_compliant(version):
+            return version
     except:
         pass
 

src/lib/vina.h

@@ -33,9 +33,7 @@
 #include <boost/log/trivial.hpp>
 #include <boost/log/expressions.hpp>
 #include <boost/program_options.hpp>
-#include <boost/filesystem/fstream.hpp>
-#include <boost/filesystem/exception.hpp>
-#include <boost/filesystem/convenience.hpp> // filesystem::basename
+#include <boost/filesystem.hpp>
 #include <boost/thread/thread.hpp> // hardware_concurrency // FIXME rm ?
 #include <boost/algorithm/string.hpp>
 //#include <openbabel/mol.h>

src/split/split.cpp

@@ -28,9 +28,7 @@
 #include <fstream> //  getline?
 #include <cmath> // for ceila
 #include <boost/program_options.hpp>
-#include <boost/filesystem/fstream.hpp>
-#include <boost/filesystem/exception.hpp>
-#include <boost/filesystem/convenience.hpp> // filesystem::basename
+#include <boost/filesystem.hpp>
 
 #include "file.h"
 #include "parse_error.h"